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136620-00-3 | L-α-Asparagine, N2-(2-mercaptobenzoyl)-N2-methyl-L-arginylglycyl-N-(2-mercaptophenyl)-, cyclic (1→3)-disulfide
CAS No: 136620-00-3 Catalog No: AG001252 MDL No:
Product Description
Catalog Number:
AG001252
Chemical Name:
L-α-Asparagine, N2-(2-mercaptobenzoyl)-N2-methyl-L-arginylglycyl-N-(2-mercaptophenyl)-, cyclic (1→3)-disulfide
CAS Number:
136620-00-3
Molecular Formula:
C26H31N7O6S2
Molecular Weight:
601.6976
IUPAC Name:
2-[(12S,18S)-18-[3-(diaminomethylideneamino)propyl]-19-methyl-11,14,17,20-tetraoxo-2,3-dithia-10,13,16,19-tetrazatricyclo[19.4.0.04,9]pentacosa-1(25),4,6,8,21,23-hexaen-12-yl]acetic acid
InChI:
InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1
InChI Key:
YITSCMGHJOGUNC-ROUUACIJSA-N
SMILES:
OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)c2c(SSc3c(NC1=O)cccc3)cccc2
Properties
Complexity:
995
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
601.178g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
601.697g/mol
Monoisotopic Mass:
601.178g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
260A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Docking studies on alphavbeta3 integrin ligands: pharmacophore refinement and implications for drug design. | Journal of medicinal chemistry 20031009 |
| Platelet glycoprotein IIb-IIIa antagonists as prototypical integrin blockers: novel parenteral and potential oral antithrombotic agents. | Journal of medicinal chemistry 20000921 |
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