(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C23H34N4O2 — CID 154579735

IUPAC(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCNC(=O)[C@]12C[C@@H](NC(=O)NC3CCCCC3)C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H34N4O2/c1-24-21(28)23-13-20(26-22(29)25-19-10-6-3-7-11-19)12-18(23)15-27(16-23)14-17-8-4-2-5-9-17/h2,4-5,8-9,18-20H,3,6-7,10-16H2,1H3,(H,24,28)(H2,25,26,29)/t18-,20-,23-/m0/s1
InChIKeyJGDREXKMIHMSLO-LEDOBFOHSA-N
MW398.55 g/mol
LogP2.65
Rot. Bonds5

About (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 154579735) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID154579735
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCNC(=O)[C@]12C[C@@H](NC(=O)NC3CCCCC3)C[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C23H34N4O2/c1-24-21(28)23-13-20(26-22(29)25-19-10-6-3-7-11-19)12-18(23)15-27(16-23)14-17-8-4-2-5-9-17/h2,4-5,8-9,18-20H,3,6-7,10-16H2,1H3,(H,24,28)(H2,25,26,29)/t18-,20-,23-/m0/s1
InChIKeyJGDREXKMIHMSLO-LEDOBFOHSA-N
XLogP2.65
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
CID 155881482
(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579755
(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579743
2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 171150384
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
(3aR,7aR)-2-benzyl-N-cyclohexyl-7a-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 146068625
1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-propan-2-ylurea
CID 146073273
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 154579735) is (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is CNC(=O)[C@]12C[C@@H](NC(=O)NC3CCCCC3)C[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is JGDREXKMIHMSLO-LEDOBFOHSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-24-21(28)23-13-20(26-22(29)25-19-10-6-3-7-11-19)12-18(23)15-27(16-23)14-17-8-4-2-5-9-17/h2,4-5,8-9,18-20H,3,6-7,10-16H2,1H3,(H,24,28)(H2,25,26,29)/t18-,20-,23-/m0/s1.
What are the key properties of (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 154579735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).