AG0039FB

4474-91-3 | (3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid

AG0039FB

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CAS Number	4474-91-3
Catalog Number	AG0039FB(AGN-PC-0RT82V)
Chemical Name	(3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid
IUPAC Name	(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
InChI	InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChI Key	CZGUSIXMZVURDU-JZXHSEFVSA-N
MDL Number	MFCD00161484
Molecular Formula	C50H71N13O12
Molecular Weight	1046.1786
SMILES	C([C@H](CC1=CN=CN1)NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@@H](NC([C@H](CC(O)=O)N)=O)CCCNC(=N)N)=O)[C@@H](C)C)=O)=O)[C@H](CC)C)=O)(=O)N3[C@H](C(N[C@@H](CC4=CC=CC=C4)C(O)=O)=O)CCC3
UNII	M089EFU921
Synonyms	5 L Isoleucine Angiotensin II, 5-L-Isoleucine Angiotensin II, ANG-(1-8)Octapeptide, Angiotensin II, Angiotensin II, 5-L-Isoleucine, Angiotensin II, Ile(5)-, Angiotensin II, Isoleucine(5)-, Angiotensin II, Val(5)-, Angiotensin II, Valine(5)-, Angiotensin-(1-8) Octapeptide, Isoleucine(5)-Angiotensin, Isoleucyl(5)-Angiotensin II, Valyl(5)-Angiotensin II, ANGIOTENSIN II, 4474-91-3, Angiotensin II human, Human angiotensin II, Angiotensin II (human), Angiotensin II (mouse), Ang II, Giapreza, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe, 5-Isoleucine-angiotensin II, 5-L-Isoleucineangiotensin II, Ile(5)-angiotensin II, UNII-M089EFU921, CHEBI:2719, 1-8-Angiotensin I, isoleucine(5)-angiotensin II, CHEMBL408403, CZGUSIXMZVURDU-JZXHSEFVSA-N, M089EFU921, Angiotensin II, human, Isoleucine5-angiotensin II, Angiotensin II, ile(5)-, Angiotensin ii [INN:JAN], Angiotensin II (USAN), Angiotensin II, 5-L-isoleucine-, 1-L-Aspasaginyl-5-L-valyl angiotensin octapeptide, L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-L-phenylalanine, N-(1-(N-(N-(N-(N-(N(2)-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanine, 11128-99-7, Angiotensin 2, Delivert (TN), L-Phenylalanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-, DRVYIHPF, Angiotensin II (rat), Angiotensin II (9CI), ANGIOTENSIN II-HUMAN, AC1L58RS, SCHEMBL1189, GTPL2504, SCHEMBL9013957, SCHEMBL20502357, DTXSID30196288, CHEBI:131170, ty-10721, Angiotensin II, mass spec standard, Alanine, N-(1-(N-(N-(N-(N-(N2-L-alpha-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-3-phenyl-, L-, Angiotensin II (human type) (JAN), BDBM50228195, BDBM50236697, AKOS016010178, ZINC169676920, DB11842, NCGC00167130-01, AK115685, SC-25843, ST2406631, FT-0688970, Asp1-Arg2-Val3-Tyr4-Ile5-His6-Pro7-Phe8, C02135, D02014, ProteoMass™ Angiotensin II MALDI-MS Standard, ProteoMass(TM) Angiotensin II MALDI-MS Standard, vial of 10 nmol, (3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid, L-phenylalanine, L-alpha-aspartyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-prolyl-, Angiotonin, Hypertensin, Angiotensin, Angiotensina II, Hypertensin II, Angiotensinum II, D0G6SE, Angiotensin II [Sar1 Ile8], Angiotensinum II [INN-Latin], Angiotensina II [INN-Spanish], C50H71N13O12, CID172198, C50-H71-N13-O12, A1042, B1069, (3S)-3-amino-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid, (3S)-3-amino-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid, 1407-47-2, 68521-88-0,

Complexity	1980
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	0
Exact Mass	1045.535g/mol
Formal Charge	0
Heavy Atom Count	75
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	13
Isotope Atom Count	0
Molecular Weight	1046.197g/mol
Monoisotopic Mass	1045.535g/mol
Rotatable Bond Count	29
Topological Polar Surface Area	409A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H317-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number