(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C33H35N5O5 — CID 162695924

IUPAC(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESN#Cc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COCc3ccccc3)cc12
InChIInChI=1S/C33H35N5O5/c34-16-22-8-5-11-26-25(22)15-28(36-26)33(42)38-17-23-9-4-10-24(23)30(38)32(41)37-27(14-21-12-13-35-31(21)40)29(39)19-43-18-20-6-2-1-3-7-20/h1-3,5-8,11,15,21,23-24,27,30,36H,4,9-10,12-14,17-19H2,(H,35,40)(H,37,41)/t21-,23-,24-,27?,30-/m0/s1
InChIKeyNSKAYZCTOSRCMO-DXRZOMAYSA-N
MW581.67 g/mol
LogP3.08
Rot. Bonds10

About (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695924) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID162695924
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Name(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESN#Cc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COCc3ccccc3)cc12
InChIInChI=1S/C33H35N5O5/c34-16-22-8-5-11-26-25(22)15-28(36-26)33(42)38-17-23-9-4-10-24(23)30(38)32(41)37-27(14-21-12-13-35-31(21)40)29(39)19-43-18-20-6-2-1-3-7-20/h1-3,5-8,11,15,21,23-24,27,30,36H,4,9-10,12-14,17-19H2,(H,35,40)(H,37,41)/t21-,23-,24-,27?,30-/m0/s1
InChIKeyNSKAYZCTOSRCMO-DXRZOMAYSA-N
XLogP3.08
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxopiperidin-3-yl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 162695492
2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclohexyl)-4-phenylmethoxybutan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163889941
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(trifluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695274
(3S)-N-[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175447378
2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936283
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936634
N-[4-[benzyl(methyl)amino]-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936902
[3-[[(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,2-dimethylpropanoate
CID 166936584
(3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936350
(1S,3aR,7aS)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936494
(1S,3aR,7aS)-2-(4-chloro-6-phenyl-1H-indole-2-carbonyl)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936946
(3S,3aS,6aR)-N-[(2S)-1-cyano-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162479328

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695924) is (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is N#Cc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COCc3ccccc3)cc12.
What is the InChIKey of (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is NSKAYZCTOSRCMO-DXRZOMAYSA-N. The full InChI is InChI=1S/C33H35N5O5/c34-16-22-8-5-11-26-25(22)15-28(36-26)33(42)38-17-23-9-4-10-24(23)30(38)32(41)37-27(14-21-12-13-35-31(21)40)29(39)19-43-18-20-6-2-1-3-7-20/h1-3,5-8,11,15,21,23-24,27,30,36H,4,9-10,12-14,17-19H2,(H,35,40)(H,37,41)/t21-,23-,24-,27?,30-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 581.67 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-cyano-1H-indole-2-carbonyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).