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

C33H39N3O4S — CID 46104330

IUPAC(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)Cc2cccs2)cc1
InChIInChI=1S/C33H39N3O4S/c1-23-8-5-9-24(20-23)22-36(33(39)25-14-16-26(40-2)17-15-25)29-12-4-3-11-28(29)34-32(38)30-13-6-18-35(30)31(37)21-27-10-7-19-41-27/h5,7-10,14-17,19-20,28-30H,3-4,6,11-13,18,21-22H2,1-2H3,(H,34,38)/t28?,29-,30-/m1/s1
InChIKeyQXJCSUFRGWZIFB-GVKMRLRKSA-N
MW573.76 g/mol
LogP5.37
Rot. Bonds9

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

(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 46104330) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID46104330
Molecular FormulaC33H39N3O4S
Molecular Weight573.76 g/mol
Exact Mass573.27
IUPAC Name(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)Cc2cccs2)cc1
InChIInChI=1S/C33H39N3O4S/c1-23-8-5-9-24(20-23)22-36(33(39)25-14-16-26(40-2)17-15-25)29-12-4-3-11-28(29)34-32(38)30-13-6-18-35(30)31(37)21-27-10-7-19-41-27/h5,7-10,14-17,19-20,28-30H,3-4,6,11-13,18,21-22H2,1-2H3,(H,34,38)/t28?,29-,30-/m1/s1
InChIKeyQXJCSUFRGWZIFB-GVKMRLRKSA-N
XLogP5.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide (CID 46104330) is (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)N(Cc2cccc(C)c2)[C@@H]2CCCCC2NC(=O)[C@H]2CCCN2C(=O)Cc2cccs2)cc1.
What is the InChIKey of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is QXJCSUFRGWZIFB-GVKMRLRKSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-23-8-5-9-24(20-23)22-36(33(39)25-14-16-26(40-2)17-15-25)29-12-4-3-11-28(29)34-32(38)30-13-6-18-35(30)31(37)21-27-10-7-19-41-27/h5,7-10,14-17,19-20,28-30H,3-4,6,11-13,18,21-22H2,1-2H3,(H,34,38)/t28?,29-,30-/m1/s1.
What are the key properties of (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide?
(2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 573.76 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-2-[(4-methoxybenzoyl)-[(3-methylphenyl)methyl]amino]cyclohexyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46104330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).