N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide

C27H36N2O — CID 46213554

IUPACN-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCc1cccc(C)c1CN1C[C@H]2CC[C@H](NC(=O)C(c3ccccc3)C(C)C)[C@H]2C1
InChIInChI=1S/C27H36N2O/c1-18(2)26(21-11-6-5-7-12-21)27(30)28-25-14-13-22-15-29(17-24(22)25)16-23-19(3)9-8-10-20(23)4/h5-12,18,22,24-26H,13-17H2,1-4H3,(H,28,30)/t22-,24+,25+,26?/m1/s1
InChIKeyOVAPAQNIPRSOLR-UZGMISGMSA-N
MW404.60 g/mol
LogP5.07
Rot. Bonds6

About N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide

N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (PubChem CID 46213554) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.

Molecular Properties

Compound NameN-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
PubChem CID46213554
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC NameN-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
SMILESCc1cccc(C)c1CN1C[C@H]2CC[C@H](NC(=O)C(c3ccccc3)C(C)C)[C@H]2C1
InChIInChI=1S/C27H36N2O/c1-18(2)26(21-11-6-5-7-12-21)27(30)28-25-14-13-22-15-29(17-24(22)25)16-23-19(3)9-8-10-20(23)4/h5-12,18,22,24-26H,13-17H2,1-4H3,(H,28,30)/t22-,24+,25+,26?/m1/s1
InChIKeyOVAPAQNIPRSOLR-UZGMISGMSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide with MolForge

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Related Compounds

N-[2-(3,3-diphenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 75150631
N-[(3aR,4S,6aS)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213112
(2S)-N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(3-benzoylphenyl)propanamide
CID 46213430
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 46213434
N-[(3aS,4R,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3,3-dimethyl-2-phenylbutanamide
CID 90765386
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-diphenylacetamide
CID 66590302
[1-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 66590469
3-methyl-2-phenyl-N-pyrrolidin-3-ylbutanamide
CID 119449948
[(3aR,4S,6aS)-2-(2,2-dimethyl-1-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamic acid
CID 66590516
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The IUPAC name of N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide (CID 46213554) is N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide.
What is the SMILES notation for N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The canonical SMILES for N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is Cc1cccc(C)c1CN1C[C@H]2CC[C@H](NC(=O)C(c3ccccc3)C(C)C)[C@H]2C1.
What is the InChIKey of N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
The InChIKey is OVAPAQNIPRSOLR-UZGMISGMSA-N. The full InChI is InChI=1S/C27H36N2O/c1-18(2)26(21-11-6-5-7-12-21)27(30)28-25-14-13-22-15-29(17-24(22)25)16-23-19(3)9-8-10-20(23)4/h5-12,18,22,24-26H,13-17H2,1-4H3,(H,28,30)/t22-,24+,25+,26?/m1/s1.
What are the key properties of N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide?
N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide has a molecular weight of 404.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,6aS)-2-[(2,6-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide is sourced from PubChem (CID 46213554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).