(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H41Cl2N3O5S — CID 100650563

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H41Cl2N3O5S/c1-2-48-36-21-13-12-20-34(36)43(49(46,47)31-18-10-5-11-19-31)27-37(44)42(26-29-22-23-32(39)33(40)24-29)35(25-28-14-6-3-7-15-28)38(45)41-30-16-8-4-9-17-30/h3,5-7,10-15,18-24,30,35H,2,4,8-9,16-17,25-27H2,1H3,(H,41,45)/t35-/m0/s1
InChIKeyUGHGBTPQPUXOGW-DHUJRADRSA-N
MW722.74 g/mol
LogP7.68
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100650563) has the molecular formula C38H41Cl2N3O5S and a molecular weight of 722.74 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100650563
Molecular FormulaC38H41Cl2N3O5S
Molecular Weight722.74 g/mol
Exact Mass721.21
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H41Cl2N3O5S/c1-2-48-36-21-13-12-20-34(36)43(49(46,47)31-18-10-5-11-19-31)27-37(44)42(26-29-22-23-32(39)33(40)24-29)35(25-28-14-6-3-7-15-28)38(45)41-30-16-8-4-9-17-30/h3,5-7,10-15,18-24,30,35H,2,4,8-9,16-17,25-27H2,1H3,(H,41,45)/t35-/m0/s1
InChIKeyUGHGBTPQPUXOGW-DHUJRADRSA-N
XLogP7.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.74
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051811
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070722
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251424
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100689999
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248024
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125060244
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100650742
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596343
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125094326
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072794
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100500460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100650563) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is UGHGBTPQPUXOGW-DHUJRADRSA-N. The full InChI is InChI=1S/C38H41Cl2N3O5S/c1-2-48-36-21-13-12-20-34(36)43(49(46,47)31-18-10-5-11-19-31)27-37(44)42(26-29-22-23-32(39)33(40)24-29)35(25-28-14-6-3-7-15-28)38(45)41-30-16-8-4-9-17-30/h3,5-7,10-15,18-24,30,35H,2,4,8-9,16-17,25-27H2,1H3,(H,41,45)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 722.74 g/mol, XLogP of 7.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100650563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).