(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

C27H37N3O — CID 118755086

IUPAC(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCC2CCCCC2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O/c1-28-27(31)26-17-24(29-18-21-11-5-2-6-12-21)19-30(26)20-25(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h3-4,7-10,13-16,21,24-26,29H,2,5-6,11-12,17-20H2,1H3,(H,28,31)/t24-,26+/m1/s1
InChIKeySPWAGHWYWHEXSZ-RSXGOPAZSA-N
MW419.61 g/mol
LogP4.18
Rot. Bonds8

About (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 118755086) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID118755086
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCC2CCCCC2)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O/c1-28-27(31)26-17-24(29-18-21-11-5-2-6-12-21)19-30(26)20-25(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h3-4,7-10,13-16,21,24-26,29H,2,5-6,11-12,17-20H2,1H3,(H,28,31)/t24-,26+/m1/s1
InChIKeySPWAGHWYWHEXSZ-RSXGOPAZSA-N
XLogP4.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide (CID 118755086) is (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NCC2CCCCC2)CN1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is SPWAGHWYWHEXSZ-RSXGOPAZSA-N. The full InChI is InChI=1S/C27H37N3O/c1-28-27(31)26-17-24(29-18-21-11-5-2-6-12-21)19-30(26)20-25(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h3-4,7-10,13-16,21,24-26,29H,2,5-6,11-12,17-20H2,1H3,(H,28,31)/t24-,26+/m1/s1.
What are the key properties of (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 419.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).