N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C40H47N3O5S — CID 133176337

IUPACN-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H47N3O5S/c1-29-18-21-35(22-19-29)49(46,47)43(36-25-31(3)20-23-38(36)48-4)28-39(44)42(27-33-15-11-12-30(2)24-33)37(26-32-13-7-5-8-14-32)40(45)41-34-16-9-6-10-17-34/h5,7-8,11-15,18-25,34,37H,6,9-10,16-17,26-28H2,1-4H3,(H,41,45)
InChIKeyQTYAPJYJPRYNGO-UHFFFAOYSA-N
MW681.90 g/mol
LogP6.90
Rot. Bonds13

About N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133176337) has the molecular formula C40H47N3O5S and a molecular weight of 681.90 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133176337
Molecular FormulaC40H47N3O5S
Molecular Weight681.90 g/mol
Exact Mass681.32
IUPAC NameN-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C40H47N3O5S/c1-29-18-21-35(22-19-29)49(46,47)43(36-25-31(3)20-23-38(36)48-4)28-39(44)42(27-33-15-11-12-30(2)24-33)37(26-32-13-7-5-8-14-32)40(45)41-34-16-9-6-10-17-34/h5,7-8,11-15,18-25,34,37H,6,9-10,16-17,26-28H2,1-4H3,(H,41,45)
InChIKeyQTYAPJYJPRYNGO-UHFFFAOYSA-N
XLogP6.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.90
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide 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

N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176419
2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196596
(2S)-N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100544889
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076884
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133253889
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125084083
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125069728
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132636590
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524890
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247893
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125053904
N-cyclopentyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264079

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133176337) is N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1cccc(C)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QTYAPJYJPRYNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O5S/c1-29-18-21-35(22-19-29)49(46,47)43(36-25-31(3)20-23-38(36)48-4)28-39(44)42(27-33-15-11-12-30(2)24-33)37(26-32-13-7-5-8-14-32)40(45)41-34-16-9-6-10-17-34/h5,7-8,11-15,18-25,34,37H,6,9-10,16-17,26-28H2,1-4H3,(H,41,45).
What are the key properties of N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 681.90 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133176337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).