(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C31H45N3O4S — CID 100546793

IUPAC(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O4S/c1-7-28(30(36)32-26-11-9-8-10-12-26)33(21-24-15-13-23(2)14-16-24)29(35)22-34(39(6,37)38)27-19-17-25(18-20-27)31(3,4)5/h13-20,26,28H,7-12,21-22H2,1-6H3,(H,32,36)/t28-/m0/s1
InChIKeyIZGBVSVERIDGSK-NDEPHWFRSA-N
MW555.79 g/mol
LogP5.31
Rot. Bonds10

About (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100546793) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100546793
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC Name(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O4S/c1-7-28(30(36)32-26-11-9-8-10-12-26)33(21-24-15-13-23(2)14-16-24)29(35)22-34(39(6,37)38)27-19-17-25(18-20-27)31(3,4)5/h13-20,26,28H,7-12,21-22H2,1-6H3,(H,32,36)/t28-/m0/s1
InChIKeyIZGBVSVERIDGSK-NDEPHWFRSA-N
XLogP5.31
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545126
N-cyclohexyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132623226
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132621579
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682338
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544660
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100546239
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132627673
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544883
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100586280
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100546793) is (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is IZGBVSVERIDGSK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-7-28(30(36)32-26-11-9-8-10-12-26)33(21-24-15-13-23(2)14-16-24)29(35)22-34(39(6,37)38)27-19-17-25(18-20-27)31(3,4)5/h13-20,26,28H,7-12,21-22H2,1-6H3,(H,32,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 555.79 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100546793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).