(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C35H45N3O5S2 — CID 100546490

IUPAC(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C35H45N3O5S2/c1-5-31(35(40)36-28-12-8-7-9-13-28)37(24-27-18-16-26(3)17-19-27)34(39)25-38(32-14-10-11-15-33(32)43-6-2)45(41,42)30-22-20-29(44-4)21-23-30/h10-11,14-23,28,31H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t31-/m0/s1
InChIKeyUVKBIIRWQDYYKN-HKBQPEDESA-N
MW651.90 g/mol
LogP6.57
Rot. Bonds14

About (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 100546490) has the molecular formula C35H45N3O5S2 and a molecular weight of 651.90 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID100546490
Molecular FormulaC35H45N3O5S2
Molecular Weight651.90 g/mol
Exact Mass651.28
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C35H45N3O5S2/c1-5-31(35(40)36-28-12-8-7-9-13-28)37(24-27-18-16-26(3)17-19-27)34(39)25-38(32-14-10-11-15-33(32)43-6-2)45(41,42)30-22-20-29(44-4)21-23-30/h10-11,14-23,28,31H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t31-/m0/s1
InChIKeyUVKBIIRWQDYYKN-HKBQPEDESA-N
XLogP6.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide 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)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637252
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056353
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061396
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525460
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125060244
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132637581
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070722
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132639771
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253215

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 100546490) is (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is UVKBIIRWQDYYKN-HKBQPEDESA-N. The full InChI is InChI=1S/C35H45N3O5S2/c1-5-31(35(40)36-28-12-8-7-9-13-28)37(24-27-18-16-26(3)17-19-27)34(39)25-38(32-14-10-11-15-33(32)43-6-2)45(41,42)30-22-20-29(44-4)21-23-30/h10-11,14-23,28,31H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t31-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 651.90 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100546490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).