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126053-71-2 | L-Valinamide, N-acetyl-L-cysteinyl-N2-methyl-L-arginylglycyl-L-α-aspartyl-3-mercapto-, cyclic (1→5)-disulfide (9CI)
CAS No: 126053-71-2 Catalog No: AG000QU0 MDL No:
Product Description
Catalog Number:
AG000QU0
Chemical Name:
L-Valinamide, N-acetyl-L-cysteinyl-N2-methyl-L-arginylglycyl-L-α-aspartyl-3-mercapto-, cyclic (1→5)-disulfide (9CI)
CAS Number:
126053-71-2
Molecular Formula:
C23H39N9O8S2
Molecular Weight:
633.7413
IUPAC Name:
2-[(4R,7S,13S,16R)-16-acetamido-4-carbamoyl-13-[3-(diaminomethylideneamino)propyl]-3,3,14-trimethyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-7-yl]acetic acid
InChI:
InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27)/t12-,13-,14-,17+/m0/s1
InChI Key:
MWLMZCNGBAIZSG-AYMQEEERSA-N
SMILES:
CC(=O)N[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N(C1=O)C)CCCN=C(N)N)CC(=O)O)C(=O)N
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
633.236g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
633.74g/mol
Monoisotopic Mass:
633.236g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
332A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.1
Literature
| Title | Journal |
|---|---|
| Antithrombotic effects of a platelet fibrinogen receptor antagonist in a canine model of carotid artery thrombosis. | Stroke 19920501 |
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