(3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C18H25N3O2 — CID 136586000

IUPAC(3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESC[C@@H](NC(=O)CN1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C18H25N3O2/c1-13(14-6-3-2-4-7-14)20-16(22)11-21-10-15-8-5-9-18(15,12-21)17(19)23/h2-4,6-7,13,15H,5,8-12H2,1H3,(H2,19,23)(H,20,22)/t13-,15+,18+/m1/s1
InChIKeyYNLKBZVCCQNESG-XUWXXGDYSA-N
MW315.42 g/mol
LogP1.45
Rot. Bonds5

About (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 136586000) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID136586000
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESC[C@@H](NC(=O)CN1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C18H25N3O2/c1-13(14-6-3-2-4-7-14)20-16(22)11-21-10-15-8-5-9-18(15,12-21)17(19)23/h2-4,6-7,13,15H,5,8-12H2,1H3,(H2,19,23)(H,20,22)/t13-,15+,18+/m1/s1
InChIKeyYNLKBZVCCQNESG-XUWXXGDYSA-N
XLogP1.45
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

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CID 25022340
(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754886
(3S,6S,10aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138062
(3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138065
(3S,6S,10aS)-N-(diphenylmethyl)-5-oxo-6-[(2S)-2-(pyrrolidin-1-yl)butanamido]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138066
N-[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-octahydrocyclopenta[b]pyrrol-6-yl]benzamide
CID 25218668
2-methylpropyl N-[(2S)-1-[(1S,3aR,6aS)-1-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-5,5-dimethyl-octahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11578563
(3S,6S,10aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138059
(3S,6S,10aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138061
(3S,6S,10aS)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(2S)-2-(methylamino)propanamido]-5-oxo-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138071
N-[(3ar,6s,6as)-1-(N-Methyl-L-Alanyl-3-Methyl-L-Valyl)octahydrocyclopenta[b]pyrrol-6-Yl]-2,2-Diphenylacetamide
CID 25195345
L-valyl-L-proline benzylamide
CID 11645153

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 136586000) is (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is C[C@@H](NC(=O)CN1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1ccccc1.
What is the InChIKey of (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is YNLKBZVCCQNESG-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13(14-6-3-2-4-7-14)20-16(22)11-21-10-15-8-5-9-18(15,12-21)17(19)23/h2-4,6-7,13,15H,5,8-12H2,1H3,(H2,19,23)(H,20,22)/t13-,15+,18+/m1/s1.
What are the key properties of (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 136586000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).