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177942-23-3 | L-Aspartic acid, L-prolyl-L-arginyl-L-cysteinylglycyl-L-valyl-L-prolyl- (9CI)
CAS No: 177942-23-3 Catalog No: AG0025N3 MDL No:
Product Description
Catalog Number:
AG0025N3
Chemical Name:
L-Aspartic acid, L-prolyl-L-arginyl-L-cysteinylglycyl-L-valyl-L-prolyl- (9CI)
CAS Number:
177942-23-3
Molecular Formula:
C30H50N10O10S
Molecular Weight:
742.8440
IUPAC Name:
(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
InChI:
InChI=1S/C30H50N10O10S/c1-15(2)23(28(48)40-11-5-8-20(40)27(47)37-18(29(49)50)12-22(42)43)39-21(41)13-35-24(44)19(14-51)38-26(46)17(7-4-10-34-30(31)32)36-25(45)16-6-3-9-33-16/h15-20,23,33,51H,3-14H2,1-2H3,(H,35,44)(H,36,45)(H,37,47)(H,38,46)(H,39,41)(H,42,43)(H,49,50)(H4,31,32,34)/t16-,17-,18-,19-,20-,23-/m0/s1
InChI Key:
HSKCCNHLWZSIDN-LZVKGNEYSA-N
SMILES:
SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CCCNC(=N)N
Properties
Complexity:
1330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
742.343g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
11
Isotope Atom Count:
0
Molecular Weight:
742.85g/mol
Monoisotopic Mass:
742.343g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
318A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.2
Literature
| Title | Journal |
|---|---|
| Multiple sites of the propeptide region of human stromelysin-1 are required for maintaining a latent form of the enzyme. | The Journal of biological chemistry 19941028 |
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