AG000U9B

130308-48-4 | L-Arginine, D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-(3R)-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-(2S,3aS,7aS)-octahydro-1H-indole-2-carbonyl-

AG000U9B

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CAS Number	130308-48-4
Catalog Number	AG000U9B(AGN-PC-0PJ66K)
Chemical Name	L-Arginine, D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-(3R)-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-(2S,3aS,7aS)-octahydro-1H-indole-2-carbonyl-
IUPAC Name	(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
InChI	InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
InChI Key	QURWXBZNHXJZBE-SKXRKSCCSA-N
MDL Number	MFCD00213940
Molecular Formula	C59H89N19O13S
Molecular Weight	1304.5225
SMILES	[H][C@]1(C[C@@H](C(N[C@H](C(O)=O)CCCNC(N)=N)=O)N2C([C@@H]3N(C([C@H](CO)NC([C@H](CC4=CC=CS4)NC(CNC([C@@H]5C[C@@H](O)CN5C([C@H]6N(C([C@H](CCCNC(N)=N)NC([C@H](N)CCCNC(N)=N)=O)=O)CCC6)=O)=O)=O)=O)=O)CC7=C(C=CC=C7)C3)=O)[C@]2([H])CCCC1
UNII	7PG89G35Q7
Synonyms	D-Arg(Hyp(3)-Thi(5)-D-Tic(7)-Oic(8))BK, HOE 140, HOE-140, HOE140, Hoechst 140, Hoechst-140, icatibant, icatibant acetate, JE 049, JE-049, WIN 65365, WIN-65365, Icatibant, Hoe-140, Firazyr, 130308-48-4, HOE 140, UNII-7PG89G35Q7, Icatibant acetate, 7PG89G35Q7, HOE140, Hoechst 140, C59H89N19O13S, Icatibant [INN:BAN], JE 049, 138614-30-9, AC1OCF3T, HOE-140 (Icatibant), CHEMBL2028850, L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-, 3729AH, BDBM50403371, BDBM50406750, CS-3381, HOE140;HOE 140;HOE-140, HY-17446, HOE 140, >=94%, D-Arg-L-Arg-L-Pro-L-Hyp-Gly-L-(2-thienyl)Ala-L-Ser-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2|A,3|A,7a|A)-octahydro-1H-indole-2-carbonyl-L-Arg, Icatibant [INN], Icatibatide Acetate, Hoechst-140, Icatibant acetate [USAN], UNII-325O8467XK, WIN 65365, WIN-65365, JE-049, C59H89N19O13S.xC2H4O2, ACN-057302, CID6918173, C59-H89-N19-O13-S, D-Arg-[Hyp3,Thi5,D-Tic7,Oic8]bradykinin, C065679, C59-H89-N19-O13-S.x-C2-H4-O2, D-Arg(Hyp(3)-Thi(5)-D-Tic(7)-Oic(8))BK, (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid, (R)-Arginyl-(S)-arginyl-(S)-prolyl-(2S,4R)-(4-hydroxyprolyl)glycyl-(S)-(3-(2-thienyl)alanyl)-(S)-seryl-(R)-((1,2,3,4-tetrahydro-3-isoquinolyl)carbonyl)-(2S,3aS,7aS)-((hexahydro-2-indolinyl)carbonyl)-(S)-arginine acetate (salt),

Complexity	2720
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	12
Defined Bond Stereocenter Count	0
Exact Mass	1303.661g/mol
Formal Charge	0
Heavy Atom Count	92
Hydrogen Bond Acceptor Count	18
Hydrogen Bond Donor Count	15
Isotope Atom Count	0
Molecular Weight	1304.541g/mol
Monoisotopic Mass	1303.661g/mol
Rotatable Bond Count	30
Topological Polar Surface Area	552A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-6.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number