N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide

C31H42N4O3 — CID 59679717

IUPACN-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCC(NC(=O)C(C)(c3ccccc3)c3ccccc3)C21)C(C)C
InChIInChI=1S/C31H42N4O3/c1-20(2)26(34-28(36)21(3)32-5)29(37)35-19-18-22-16-17-25(27(22)35)33-30(38)31(4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,20-22,25-27,32H,16-19H2,1-5H3,(H,33,38)(H,34,36)/t21-,22?,25?,26-,27?/m0/s1
InChIKeyZZSIOJYPTPLECO-VUCHFPIMSA-N
MW518.70 g/mol
LogP3.24
Rot. Bonds9

About N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide

N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide (PubChem CID 59679717) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide.

Molecular Properties

Compound NameN-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide
PubChem CID59679717
Molecular FormulaC31H42N4O3
Molecular Weight518.70 g/mol
Exact Mass518.33
IUPAC NameN-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCC(NC(=O)C(C)(c3ccccc3)c3ccccc3)C21)C(C)C
InChIInChI=1S/C31H42N4O3/c1-20(2)26(34-28(36)21(3)32-5)29(37)35-19-18-22-16-17-25(27(22)35)33-30(38)31(4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,20-22,25-27,32H,16-19H2,1-5H3,(H,33,38)(H,34,36)/t21-,22?,25?,26-,27?/m0/s1
InChIKeyZZSIOJYPTPLECO-VUCHFPIMSA-N
XLogP3.24
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318
N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]benzamide
CID 59679684
(2S)-N-[1-[(3aR,6aS)-6-[(2,2-diphenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 163451362
N-[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-phenylbenzamide
CID 59679716
N-[1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1-benzofuran-3-carboxamide
CID 71094700
N-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
CID 126570628
(2S)-N-[(2S)-1-[(3aS,7aR)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59788059
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
N-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-1H-indazole-3-carboxamide
CID 59679655
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
N-[1-(4-acetyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67608112
N-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2-methoxynaphthalene-1-carboxamide
CID 59679698

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide?
The IUPAC name of N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide (CID 59679717) is N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide.
What is the SMILES notation for N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide?
The canonical SMILES for N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2CCC(NC(=O)C(C)(c3ccccc3)c3ccccc3)C21)C(C)C.
What is the InChIKey of N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide?
The InChIKey is ZZSIOJYPTPLECO-VUCHFPIMSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-20(2)26(34-28(36)21(3)32-5)29(37)35-19-18-22-16-17-25(27(22)35)33-30(38)31(4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,20-22,25-27,32H,16-19H2,1-5H3,(H,33,38)(H,34,36)/t21-,22?,25?,26-,27?/m0/s1.
What are the key properties of N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide?
N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide has a molecular weight of 518.70 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-6-yl]-2,2-diphenylpropanamide is sourced from PubChem (CID 59679717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).