Structural Complex
Chemical ID: A1C9L
IUPAC Name: (3aR,6aR)-2-(3-cyclopropyl-N-{[4-(pyridin-2-yl)phenyl]methyl}-D-alanyl)-N-[(2R)-1-(methylamino)-1-oxopentan-2-yl]hexahydrocyclopenta[c]pyrrole-3a(1H)-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C([C@@H](CC1CC1)NCc1ccc(-c2ccccn2)cc1)N1CC2CCC[C@H]2C1
InChI: InChI=1S/C25H31N3O/c29-25(28-16-21-4-3-5-22(21)17-28)24(14-18-7-8-18)27-15-19-9-11-20(12-10-19)23-6-1-2-13-26-23/h1-2,6,9-13,18,21-22,24,27H,3-5,7-8,14-17H2/t21-,22+,24-/m1/s1
InChI Key: RCSYUUNFKSZZOE-AOHZBQACSA-N
Physiochemical Descriptor:
Formula: C32 H43 N5 O3
Molecular weight: 545.716
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3aR,6aR)-2-(3-cyclopropyl-N-{[4-(pyridin-2-yl)phenyl]methyl}-D-alanyl)-N-[(2R)-1-(methylamino)-1-oxopentan-2-yl]hexahydrocyclopenta[c]pyrrole-3a(1H)-carboxamide
OpenEye OEToolkits 3.1.0.0 (3~{a}~{R},6~{a}~{R})-2-[(2~{R})-3-cyclopropyl-2-[(4-pyridin-2-ylphenyl)methylamino]propanoyl]-~{N}-[(2~{R})-1-(methylamino)-1-oxidanylidene-pentan-2-yl]-1,3,4,5,6,6~{a}-hexahydrocyclopenta[c]pyrrole-3~{a}-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CNC(=O)C(CCC)NC(=O)C12CCCC2CN(C1)C(=O)C(CC1CC1)NCc1ccc(cc1)c1ccccn1
InChI InChI 1.06 InChI=1S/C32H43N5O3/c1-3-7-27(29(38)33-2)36-31(40)32-16-6-8-25(32)20-37(21-32)30(39)28(18-22-10-11-22)35-19-23-12-14-24(15-13-23)26-9-4-5-17-34-26/h4-5,9,12-15,17,22,25,27-28,35H,3,6-8,10-11,16,18-21H2,1-2H3,(H,33,38)(H,36,40)/t25-,27+,28+,32-/m0/s1
InChIKey InChI 1.06 FUQXUFQFBLJNLO-DLMLISOQSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@@H](NC(=O)[C@]12CCC[C@H]1CN(C2)C(=O)[C@@H](CC3CC3)NCc4ccc(cc4)c5ccccn5)C(=O)NC
SMILES CACTVS 3.385 CCC[CH](NC(=O)[C]12CCC[CH]1CN(C2)C(=O)[CH](CC3CC3)NCc4ccc(cc4)c5ccccn5)C(=O)NC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC[C@H](C(=O)NC)NC(=O)[C@]12CCC[C@H]1CN(C2)C(=O)[C@@H](CC3CC3)NCc4ccc(cc4)c5ccccn5
SMILES OpenEye OEToolkits 3.1.0.0 CCCC(C(=O)NC)NC(=O)C12CCCC1CN(C2)C(=O)C(CC3CC3)NCc4ccc(cc4)c5ccccn5
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