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

C34H37Cl2N3O4 — CID 46104320

IUPAC(2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C34H37Cl2N3O4/c1-22-7-5-8-23(19-22)21-39(33(41)24-12-15-26(43-2)16-13-24)30-10-4-3-9-29(30)37-32(40)31-11-6-18-38(31)34(42)27-17-14-25(35)20-28(27)36/h5,7-8,12-17,19-20,29-31H,3-4,6,9-11,18,21H2,1-2H3,(H,37,40)/t29?,30-,31-/m1/s1
InChIKeyFAAIJCRENWUACN-DGRDJXPTSA-N
MW622.59 g/mol
LogP6.69
Rot. Bonds8

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

(2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 46104320) has the molecular formula C34H37Cl2N3O4 and a molecular weight of 622.59 g/mol. Its IUPAC name is (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID46104320
Molecular FormulaC34H37Cl2N3O4
Molecular Weight622.59 g/mol
Exact Mass621.22
IUPAC Name(2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C34H37Cl2N3O4/c1-22-7-5-8-23(19-22)21-39(33(41)24-12-15-26(43-2)16-13-24)30-10-4-3-9-29(30)37-32(40)31-11-6-18-38(31)34(42)27-17-14-25(35)20-28(27)36/h5,7-8,12-17,19-20,29-31H,3-4,6,9-11,18,21H2,1-2H3,(H,37,40)/t29?,30-,31-/m1/s1
InChIKeyFAAIJCRENWUACN-DGRDJXPTSA-N
XLogP6.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide (CID 46104320) is (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is FAAIJCRENWUACN-DGRDJXPTSA-N. The full InChI is InChI=1S/C34H37Cl2N3O4/c1-22-7-5-8-23(19-22)21-39(33(41)24-12-15-26(43-2)16-13-24)30-10-4-3-9-29(30)37-32(40)31-11-6-18-38(31)34(42)27-17-14-25(35)20-28(27)36/h5,7-8,12-17,19-20,29-31H,3-4,6,9-11,18,21H2,1-2H3,(H,37,40)/t29?,30-,31-/m1/s1.
What are the key properties of (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide?
(2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 622.59 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dichlorobenzoyl)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46104320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).