WR9
Summary
Name: | N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
Formula: | C24 H31 N3 O4 |
Formal charge: | 0 |
Formula weight: | 425.521 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-[(3S)-5-amino-5-oxopent-1-en-3-yl]-1-{1-[4-(cyclopropylmethoxy)phenyl]cyclopropane-1-carbonyl}-L-prolinamide |
OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(3~{S})-5-azanyl-5-oxidanylidene-pent-1-en-3-yl]-1-[1-[4-(cyclopropylmethoxy)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC(C=C)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCC2CC2)cc1 |
InChI | InChI | 1.06 | InChI=1S/C24H31N3O4/c1-2-18(14-21(25)28)26-22(29)20-4-3-13-27(20)23(30)24(11-12-24)17-7-9-19(10-8-17)31-15-16-5-6-16/h2,7-10,16,18,20H,1,3-6,11-15H2,(H2,25,28)(H,26,29)/t18-,20+/m1/s1 |
InChIKey | InChI | 1.06 | SOCJRKDNYUYZLL-QUCCMNQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)C[C@H](NC(=O)[C@H]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C |
SMILES | CACTVS | 3.385 | NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCC4CC4)cc3)C=C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | C=CC(CC(=O)N)NC(=O)C1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCC4CC4 |