Structural Complex
Chemical ID: G13
IUPAC Name: N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H]1CC[C@@H]2CCN[C@@H]21)c1cccc2ccccc12
InChI: InChI=1S/C18H20N2O/c21-18(20-16-9-8-13-10-11-19-17(13)16)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13,16-17,19H,8-11H2,(H,20,21)/t13-,16+,17+/m1/s1
InChI Key: JOPGJMWZSZXSKK-COXVUDFISA-N
Physiochemical Descriptor:
Formula: C28 H38 N4 O3
Molecular weight: 478.626
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 35
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
InChIKey InChI 1.03 FTXKVJPIFDKIID-YBAXTEPTSA-N
SMILES_CANONICAL CACTVS 3.385 CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
SMILES CACTVS 3.385 CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)c3cccc4ccccc34)[CH]12)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.5 C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC
SMILES OpenEye OEToolkits 1.7.5 CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC
Chemical Database Mapping
Database Reference ID
PubChem 25195346
ZINC ZINC000040896204
SureChEMBL SCHEMBL18472983
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