Structural Complex
Chemical ID: 1Y0
IUPAC Name: (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
Formal Charge: 0
Type: PEPTIDE-LIKE
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@@H]1CCOc2ccccc21)[C@@H]1CN2[C@H](C[C@@H]3C[C@@H]32)CN1C(=O)CC1CCCCC1
InChI: InChI=1S/C26H35N3O3/c30-25(12-17-6-2-1-3-7-17)29-15-19-13-18-14-22(18)28(19)16-23(29)26(31)27-21-10-11-32-24-9-5-4-8-20(21)24/h4-5,8-9,17-19,21-23H,1-3,6-7,10-16H2,(H,27,31)/t18-,19-,21-,22+,23+/m1/s1
InChI Key: BNLGRRGDKIQFIG-RVPFZPFESA-N
Physiochemical Descriptor:
Formula: C30 H43 N5 O4
Molecular weight: 537.694
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 9
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1aS,4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
OpenEye OEToolkits 1.7.6 (1aS,4S,6aR,7aS)-5-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,1a,3,4,6,6a,7,7a-octahydrocyclopropa[3,4]pyrrolo[3,5-b]pyrazine-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)N3CC2N(C1CC1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)C
InChI InChI 1.03 InChI=1S/C30H43N5O4/c1-18(31-2)28(36)33-27(19-8-4-3-5-9-19)30(38)35-16-21-14-20-15-24(20)34(21)17-25(35)29(37)32-23-12-13-39-26-11-7-6-10-22(23)26/h6-7,10-11,18-21,23-25,27,31H,3-5,8-9,12-17H2,1-2H3,(H,32,37)(H,33,36)/t18-,20+,21+,23+,24-,25-,27-/m0/s1
InChIKey InChI 1.03 OGTGKCOHYGILPQ-BBAYRLSSSA-N
SMILES_CANONICAL CACTVS 3.385 CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56
SMILES CACTVS 3.385 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3C[CH]4C[CH]4N3C[CH]2C(=O)N[CH]5CCOc6ccccc56
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6c5cccc6)NC
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CC4CC4N3CC2C(=O)NC5CCOc6c5cccc6)NC
Chemical Database Mapping
Database Reference ID
PubChem 58137842
ZINC ZINC000096283229
SureChEMBL SCHEMBL12900686
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