(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H31N3O4 — CID 167682648

IUPAC(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1ccc(OCC(=O)N2C[C@@H]3CCC[C@@H]3C2C(=O)N[C@H](C#N)C[C@@H]2CCCC2=O)cc1
InChIInChI=1S/C25H31N3O4/c1-16-8-10-20(11-9-16)32-15-23(30)28-14-18-5-2-6-21(18)24(28)25(31)27-19(13-26)12-17-4-3-7-22(17)29/h8-11,17-19,21,24H,2-7,12,14-15H2,1H3,(H,27,31)/t17-,18-,19-,21-,24?/m0/s1
InChIKeyVTNBRRWCUQUYGV-IPQNIENFSA-N
MW437.54 g/mol
LogP2.77
Rot. Bonds7

About (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167682648) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID167682648
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1ccc(OCC(=O)N2C[C@@H]3CCC[C@@H]3C2C(=O)N[C@H](C#N)C[C@@H]2CCCC2=O)cc1
InChIInChI=1S/C25H31N3O4/c1-16-8-10-20(11-9-16)32-15-23(30)28-14-18-5-2-6-21(18)24(28)25(31)27-19(13-26)12-17-4-3-7-22(17)29/h8-11,17-19,21,24H,2-7,12,14-15H2,1H3,(H,27,31)/t17-,18-,19-,21-,24?/m0/s1
InChIKeyVTNBRRWCUQUYGV-IPQNIENFSA-N
XLogP2.77
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(1S)-4,4-dimethyl-2-oxocyclohexyl]ethyl]-6,6-dimethyl-3-[2-(4-methylphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163991529
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-(4,7-dichloro-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163555669
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[2-(4-fluorophenoxy)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530314
(3S,3aS,6aR)-N-[(2S)-4-fluoro-1-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166964347
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163538061
(3S,3aS,6aR)-2-[2-[3-chloro-4-(4-fluorophenyl)phenoxy]acetyl]-N-[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167430272
(1R,5S)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-6,6-dimethyl-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167229617
(3aR,6aR)-2-[2-(4-chloro-2-methylphenoxy)acetyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163407623
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(7-fluoro-4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695296
(3S,3aS,6aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2-[(2S)-4,4,4-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167338881
(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167430363
2-(2-tert-butyl-5,5,5-trifluoro-4-oxopentanoyl)-N-[1-cyano-2-(5-oxo-4-azaspiro[2.5]octan-6-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163501667

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167682648) is (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is Cc1ccc(OCC(=O)N2C[C@@H]3CCC[C@@H]3C2C(=O)N[C@H](C#N)C[C@@H]2CCCC2=O)cc1.
What is the InChIKey of (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is VTNBRRWCUQUYGV-IPQNIENFSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16-8-10-20(11-9-16)32-15-23(30)28-14-18-5-2-6-21(18)24(28)25(31)27-19(13-26)12-17-4-3-7-22(17)29/h8-11,17-19,21,24H,2-7,12,14-15H2,1H3,(H,27,31)/t17-,18-,19-,21-,24?/m0/s1.
What are the key properties of (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2-[2-(4-methylphenoxy)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167682648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).