N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C34H43N3O4S — CID 133176052

IUPACN-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H43N3O4S/c1-25-15-13-21-31(27(25)3)37(42(4,40)41)24-33(38)36(23-29-18-12-11-14-26(29)2)32(22-28-16-7-5-8-17-28)34(39)35-30-19-9-6-10-20-30/h5,7-8,11-18,21,30,32H,6,9-10,19-20,22-24H2,1-4H3,(H,35,39)
InChIKeyQVTRXOIIXCAELF-UHFFFAOYSA-N
MW589.80 g/mol
LogP5.47
Rot. Bonds11

About N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133176052) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133176052
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC NameN-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H43N3O4S/c1-25-15-13-21-31(27(25)3)37(42(4,40)41)24-33(38)36(23-29-18-12-11-14-26(29)2)32(22-28-16-7-5-8-17-28)34(39)35-30-19-9-6-10-20-30/h5,7-8,11-18,21,30,32H,6,9-10,19-20,22-24H2,1-4H3,(H,35,39)
InChIKeyQVTRXOIIXCAELF-UHFFFAOYSA-N
XLogP5.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-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

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125101377
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088183
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252607
(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578110
(2S)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100616950
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125084545
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070275
N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176085
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133176013
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525443
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261078
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540354

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133176052) is N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccccc1CN(C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O)C(Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QVTRXOIIXCAELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-25-15-13-21-31(27(25)3)37(42(4,40)41)24-33(38)36(23-29-18-12-11-14-26(29)2)32(22-28-16-7-5-8-17-28)34(39)35-30-19-9-6-10-20-30/h5,7-8,11-18,21,30,32H,6,9-10,19-20,22-24H2,1-4H3,(H,35,39).
What are the key properties of N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 589.80 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133176052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).