(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

C36H43N3O4 — CID 46104335

IUPAC(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C36H43N3O4/c1-26-10-8-13-28(24-26)25-39(36(42)29-18-20-30(43-2)21-19-29)32-15-7-6-14-31(32)37-35(41)33-16-9-23-38(33)34(40)22-17-27-11-4-3-5-12-27/h3-5,8,10-13,18-21,24,31-33H,6-7,9,14-17,22-23,25H2,1-2H3,(H,37,41)/t31?,32-,33-/m1/s1
InChIKeyYEEMMHLKTXMWQL-HCMUIWFFSA-N
MW581.76 g/mol
LogP5.70
Rot. Bonds10

About (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide

(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 46104335) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID46104335
Molecular FormulaC36H43N3O4
Molecular Weight581.76 g/mol
Exact Mass581.33
IUPAC Name(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C36H43N3O4/c1-26-10-8-13-28(24-26)25-39(36(42)29-18-20-30(43-2)21-19-29)32-15-7-6-14-31(32)37-35(41)33-16-9-23-38(33)34(40)22-17-27-11-4-3-5-12-27/h3-5,8,10-13,18-21,24,31-33H,6-7,9,14-17,22-23,25H2,1-2H3,(H,37,41)/t31?,32-,33-/m1/s1
InChIKeyYEEMMHLKTXMWQL-HCMUIWFFSA-N
XLogP5.70
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-butanoyl-N-[(1R,2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 51071369
(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 46104330
(2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 46104320
(2R)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105660
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-[3-(3-methylphenyl)propanoyl]azepane-2-carboxylic acid
CID 64559157
(2R)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105589
(2S)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 51071444
1-[3-(3-methylphenyl)propanoyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 154802314
(2S)-N-cyclohexyl-1-[5-(4-methoxyphenyl)pentanoyl]pyrrolidine-2-carboxamide
CID 110305780
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
4-[4-[cyclopropyl-[(3-methylphenyl)methyl]carbamoyl]phenoxy]benzamide
CID 86891469

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide (CID 46104335) is (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)CCc2ccccc2)cc1.
What is the InChIKey of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is YEEMMHLKTXMWQL-HCMUIWFFSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-26-10-8-13-28(24-26)25-39(36(42)29-18-20-30(43-2)21-19-29)32-15-7-6-14-31(32)37-35(41)33-16-9-23-38(33)34(40)22-17-27-11-4-3-5-12-27/h3-5,8,10-13,18-21,24,31-33H,6-7,9,14-17,22-23,25H2,1-2H3,(H,37,41)/t31?,32-,33-/m1/s1.
What are the key properties of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide?
(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 581.76 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46104335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).