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113846-78-9 | L-Proline, 1-[N-L-asparaginyl-S-(triphenylmethyl)-L-cysteinyl]- (9CI)
CAS No: 113846-78-9 Catalog No: AG0009VM MDL No:
Product Description
Catalog Number:
AG0009VM
Chemical Name:
L-Proline, 1-[N-L-asparaginyl-S-(triphenylmethyl)-L-cysteinyl]- (9CI)
CAS Number:
113846-78-9
Molecular Formula:
C31H34N4O5S
Molecular Weight:
574.6905
IUPAC Name:
1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-tritylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C31H34N4O5S/c32-24(19-27(33)36)28(37)34-25(29(38)35-18-10-17-26(35)30(39)40)20-41-31(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,24-26H,10,17-20,32H2,(H2,33,36)(H,34,37)(H,39,40)
InChI Key:
PIGOTLUVLQTRMF-UHFFFAOYSA-N
SMILES:
NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N
Properties
Complexity:
869
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.225g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
574.696g/mol
Monoisotopic Mass:
574.225g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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