CAS No.188968-51-6,2-[(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 Suppliers

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Molecular Structure:
CAS No.:	188968-51-6
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
Article Data:	2

Formula:	C₂₇H₄₀N₈O₇
Molecular Weight:	588.664
Synonyms:	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;
Density:	1.41 g/cm³
PSA:	235.91000
LogP:	0.47830

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Specification

The Cilengitide, with the CAS registry number 188968-51-6, is also known as Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl). It belongs to the classification codes of Angiogenesis Inhibitor; Peptides. This chemical's molecular formula is C₂₇H₄₀N₈O₇ and molecular weight is 588.66. What's more, its IUPAC name is called 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.

Physical properties about Cilengitide are: (1)ACD/LogP: -2.028; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4.50; (4)ACD/LogD (pH 7.4): -4.53; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 15; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 238.41 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 150.351 cm³; (15)Molar Volume: 415.573 cm³; (16)Polarizability: 59.604×10^-24cm³; (17)Surface Tension: 58.974 dyne/cm; (18)Density: 1.417 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N(C)[C@H]1C(C)C)Cc2ccccc2)CC(=O)O)CCC/N=C(\N)N
(2) 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
(3) InChIKey: AMLYAMJWYAIXIA-VWNVYAMZSA-N