1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

C33H38N2O4 — CID 159497901

IUPAC1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCCC2)C1c1ccccc1
InChIInChI=1S/C33H38N2O4/c1-22-11-9-10-16-27(22)25-17-18-30(39-2)26(19-25)21-34-28-20-29(33(37)38)35(31(28)23-12-5-3-6-13-23)32(36)24-14-7-4-8-15-24/h3,5-6,9-13,16-19,24,28-29,31,34H,4,7-8,14-15,20-21H2,1-2H3,(H,37,38)
InChIKeyLYZXOUFNOLKYMF-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.14
Rot. Bonds8

About 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid

1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 159497901) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID159497901
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Name1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccccc2C)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCCC2)C1c1ccccc1
InChIInChI=1S/C33H38N2O4/c1-22-11-9-10-16-27(22)25-17-18-30(39-2)26(19-25)21-34-28-20-29(33(37)38)35(31(28)23-12-5-3-6-13-23)32(36)24-14-7-4-8-15-24/h3,5-6,9-13,16-19,24,28-29,31,34H,4,7-8,14-15,20-21H2,1-2H3,(H,37,38)
InChIKeyLYZXOUFNOLKYMF-UHFFFAOYSA-N
XLogP6.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532521
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 134532465
cyclohexyl-[3-[(5-cyclopentyl-2-methoxyphenyl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532428
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,5-dihydrofuran-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857945
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
cyclohexyl-[3-[[5-(2-ethylbutyl)-2-methoxyphenyl]methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532572
cyclohexyl-[3-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532747
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 159497901) is 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(-c2ccccc2C)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCCC2)C1c1ccccc1.
What is the InChIKey of 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is LYZXOUFNOLKYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-22-11-9-10-16-27(22)25-17-18-30(39-2)26(19-25)21-34-28-20-29(33(37)38)35(31(28)23-12-5-3-6-13-23)32(36)24-14-7-4-8-15-24/h3,5-6,9-13,16-19,24,28-29,31,34H,4,7-8,14-15,20-21H2,1-2H3,(H,37,38).
What are the key properties of 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 526.68 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159497901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).