AG002HLG

188968-51-6 | Cyclo(L-arginylglycyl-L-α-aspartyl-D-phenylalanyl-N-methyl-L-valyl)

AG002HLG

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CAS Number	188968-51-6
Catalog Number	AG002HLG(AGN-PC-0WACRA)
Chemical Name	Cyclo(L-arginylglycyl-L-α-aspartyl-D-phenylalanyl-N-methyl-L-valyl)
IUPAC Name	2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
InChI	InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
InChI Key	AMLYAMJWYAIXIA-VWNVYAMZSA-N
MDL Number	MFCD04307743
Molecular Formula	C27H40N8O7
Molecular Weight	588.6559
SMILES	OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N(C(=O)[C@H](NC1=O)Cc1ccccc1)C)C(C)C
UNII	4EDF46E4GI
Synonyms	Cilengitide, cyclic-Arg-Gly-Asp-D-Phe(N-methyl)Val, cyclo(arginyl-glycyl-formylaspartyl-N-methylvalyl), cyclo(RGDf-N(Me)V), EMD 121974, EMD121974, Cilengitide, 188968-51-6, EMD-121974, Cilengitide [USAN:INN], UNII-4EDF46E4GI, EMD-12192, EMD121974, EMD 121974, 4EDF46E4GI, CHEMBL429876, 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid, Cyclo(L-arginylglycyl-L-alpha-aspartyl-D-phenylalanyl-N-methyl-L-valyl), Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl), Cilengitide (TFA salt), cyclo(L-arginylglycyl-L-a-aspartyl-D-phenylalanyl-N-methyl-L-valyl), 2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid, EMD-85189, cyclo-(Arg-Gly-Asp-DPhe-NMeVal), NSC-707544, C27H40N8O7, c(RGDfMeV), Cilengitide (USAN/INN), AC1L42EK, SCHEMBL34082, GTPL6597, DTXSID9044035, CTK4D9964, AMLYAMJWYAIXIA-VWNVYAMZSA-N, EX-A1775, ZINC3952216, 2322AH, BDBM50235980, AKOS024257893, AKOS030525213, AN-5595, CS-1211, cyclo(Arg-Gly-Asp-D-Phe-[N-Me]Val), DB11890, KS-0000000K, BC680157, HY-16141, LS-55820, SC-94175, SW220134-1, A12372, D03497, W-5315, 968C516, [(2S,5R,8S,11S)-5-benzyl-11-(3-guanidino-propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-acetic acid, 2-((2S,5R,8S,11S)-5-benzyl-11-(3-((diaminomethylene)amino)propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic acid, 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid, 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid, cyclo(RGDf-N(Me)V), cyclo(RGDf-N(Me)V-), D09ZXO, CID176873, C27-H40-N8-O7, cyclic-Arg-Gly-Asp-D-Phe(N-methyl)Val, A8660, C422910, cyclo(arginyl-glycyl-formylaspartyl-N-methylvalyl),

Complexity	1020
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	588.302g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	588.666g/mol
Monoisotopic Mass	588.302g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	238A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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