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

C35H45N3O5S — CID 125053868

IUPAC(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H45N3O5S/c1-5-31(35(40)36-29-12-8-7-9-13-29)37(24-28-20-16-26(3)17-21-28)34(39)25-38(32-14-10-11-15-33(32)43-6-2)44(41,42)30-22-18-27(4)19-23-30/h10-11,14-23,29,31H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t31-/m1/s1
InChIKeyVCUKRENTTHGGMJ-WJOKGBTCSA-N
MW619.83 g/mol
LogP6.15
Rot. Bonds13

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

(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125053868) has the molecular formula C35H45N3O5S and a molecular weight of 619.83 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID125053868
Molecular FormulaC35H45N3O5S
Molecular Weight619.83 g/mol
Exact Mass619.31
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](CC)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H45N3O5S/c1-5-31(35(40)36-29-12-8-7-9-13-29)37(24-28-20-16-26(3)17-21-28)34(39)25-38(32-14-10-11-15-33(32)43-6-2)44(41,42)30-22-18-27(4)19-23-30/h10-11,14-23,29,31H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t31-/m1/s1
InChIKeyVCUKRENTTHGGMJ-WJOKGBTCSA-N
XLogP6.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061396
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637252
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100546490
(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
(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
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253215
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132692780
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125050158
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 125053868) is (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)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(C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is VCUKRENTTHGGMJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H45N3O5S/c1-5-31(35(40)36-29-12-8-7-9-13-29)37(24-28-20-16-26(3)17-21-28)34(39)25-38(32-14-10-11-15-33(32)43-6-2)44(41,42)30-22-18-27(4)19-23-30/h10-11,14-23,29,31H,5-9,12-13,24-25H2,1-4H3,(H,36,40)/t31-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 619.83 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125053868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).