(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C39H45N3O4S — CID 100583191

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C39H45N3O4S/c1-3-31-22-24-35(25-23-31)42(47(45,46)36-20-11-6-12-21-36)29-38(43)41(28-33-17-13-14-30(2)26-33)37(27-32-15-7-4-8-16-32)39(44)40-34-18-9-5-10-19-34/h4,6-8,11-17,20-26,34,37H,3,5,9-10,18-19,27-29H2,1-2H3,(H,40,44)/t37-/m0/s1
InChIKeyQZVUZGDKKUEZDQ-QNGWXLTQSA-N
MW651.87 g/mol
LogP6.84
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100583191) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100583191
Molecular FormulaC39H45N3O4S
Molecular Weight651.87 g/mol
Exact Mass651.31
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C39H45N3O4S/c1-3-31-22-24-35(25-23-31)42(47(45,46)36-20-11-6-12-21-36)29-38(43)41(28-33-17-13-14-30(2)26-33)37(27-32-15-7-4-8-16-32)39(44)40-34-18-9-5-10-19-34/h4,6-8,11-17,20-26,34,37H,3,5,9-10,18-19,27-29H2,1-2H3,(H,40,44)/t37-/m0/s1
InChIKeyQZVUZGDKKUEZDQ-QNGWXLTQSA-N
XLogP6.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176263
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597377
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264056
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264041
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581690
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100545721
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261435
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100583166
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176287
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586540
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088433
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132628869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100583191) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is QZVUZGDKKUEZDQ-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-3-31-22-24-35(25-23-31)42(47(45,46)36-20-11-6-12-21-36)29-38(43)41(28-33-17-13-14-30(2)26-33)37(27-32-15-7-4-8-16-32)39(44)40-34-18-9-5-10-19-34/h4,6-8,11-17,20-26,34,37H,3,5,9-10,18-19,27-29H2,1-2H3,(H,40,44)/t37-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 651.87 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100583191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).