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130007-47-5 | L-Proline, 1-[N2-(1-carboxy-3-phenylpropyl)-N6-[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-1-oxohexyl]-L-lysyl]-, [3aS-[3aα,4β(R*),6aα]]- (9CI)
CAS No: 130007-47-5 Catalog No: AG000TWG MDL No:
Product Description
Catalog Number:
AG000TWG
Chemical Name:
L-Proline, 1-[N2-(1-carboxy-3-phenylpropyl)-N6-[6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-1-oxohexyl]-L-lysyl]-, [3aS-[3aα,4β(R*),6aα]]- (9CI)
CAS Number:
130007-47-5
Molecular Formula:
C37H56N6O8S
Molecular Weight:
744.9409
IUPAC Name:
(2S)-1-[(2S)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C37H56N6O8S/c44-31(17-5-2-9-21-38-32(45)18-7-6-16-30-33-28(24-52-30)41-37(51)42-33)39-22-10-8-14-26(34(46)43-23-11-15-29(43)36(49)50)40-27(35(47)48)20-19-25-12-3-1-4-13-25/h1,3-4,12-13,26-30,33,40H,2,5-11,14-24H2,(H,38,45)(H,39,44)(H,47,48)(H,49,50)(H2,41,42,51)/t26-,27?,28-,29-,30-,33-/m0/s1
InChI Key:
LZRYNUIYHHQTRL-NBZVOYHKSA-N
SMILES:
O=C(NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(C(=O)O)CCc1ccccc1)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
744.388g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
744.949g/mol
Monoisotopic Mass:
744.388g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
232A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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