(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide

C30H39N3O — CID 45213856

IUPAC(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NC)N(CC(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C30H39N3O/c1-22(2)24-16-14-23(15-17-24)19-32-27-18-29(30(34)31-3)33(20-27)21-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-14,24,27-29,32H,1,15-21H2,2-3H3,(H,31,34)/t24-,27-,29+/m1/s1
InChIKeyVJWCXQLMGTZBKZ-VQFWCGETSA-N
MW457.66 g/mol
LogP4.90
Rot. Bonds9

About (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide

(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide (PubChem CID 45213856) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
PubChem CID45213856
Molecular FormulaC30H39N3O
Molecular Weight457.66 g/mol
Exact Mass457.31
IUPAC Name(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NC)N(CC(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C30H39N3O/c1-22(2)24-16-14-23(15-17-24)19-32-27-18-29(30(34)31-3)33(20-27)21-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-14,24,27-29,32H,1,15-21H2,2-3H3,(H,31,34)/t24-,27-,29+/m1/s1
InChIKeyVJWCXQLMGTZBKZ-VQFWCGETSA-N
XLogP4.90
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-(cyclohexylmethylamino)-1-(2,2-diphenylethyl)-N-methylpyrrolidine-2-carboxamide
CID 118755086
(2S,4R)-1-(2,2-diphenylethyl)-4-[(3-methoxyphenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45252587
(2S,4R)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide
CID 126465594
(2S,4S)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126465437
(2S,4R)-1-benzyl-4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylamino]-N-methylpyrrolidine-2-carboxamide
CID 126463912
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
(2S,4R)-1-benzyl-N-methyl-4-(propan-2-ylamino)pyrrolidine-2-carboxamide
CID 45245451
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
(2S,4S)-1-benzyl-4-[(2,4-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45179273
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
prop-2-enyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
CID 58895172
(2S,4R)-4-[(2,6-difluorophenyl)methylamino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 126466713

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide (CID 45213856) is (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide is C=C(C)[C@@H]1CC=C(CN[C@@H]2C[C@@H](C(=O)NC)N(CC(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
The InChIKey is VJWCXQLMGTZBKZ-VQFWCGETSA-N. The full InChI is InChI=1S/C30H39N3O/c1-22(2)24-16-14-23(15-17-24)19-32-27-18-29(30(34)31-3)33(20-27)21-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-14,24,27-29,32H,1,15-21H2,2-3H3,(H,31,34)/t24-,27-,29+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide has a molecular weight of 457.66 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-diphenylethyl)-N-methyl-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45213856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).