(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C29H41N3O4S — CID 100548200

IUPAC(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O4S/c1-4-27(29(34)30-25-12-7-5-8-13-25)32(22-24-19-17-23(2)18-20-24)28(33)16-11-21-31(3)37(35,36)26-14-9-6-10-15-26/h6,9-10,14-15,17-20,25,27H,4-5,7-8,11-13,16,21-22H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyZIVNWHXUVDAXNI-MHZLTWQESA-N
MW527.73 g/mol
LogP4.65
Rot. Bonds12

About (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100548200) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100548200
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Name(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O4S/c1-4-27(29(34)30-25-12-7-5-8-13-25)32(22-24-19-17-23(2)18-20-24)28(33)16-11-21-31(3)37(35,36)26-14-9-6-10-15-26/h6,9-10,14-15,17-20,25,27H,4-5,7-8,11-13,16,21-22H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyZIVNWHXUVDAXNI-MHZLTWQESA-N
XLogP4.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125061758
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534643
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607848
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625925
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentylbutanamide
CID 132617493
4-[benzenesulfonyl(methyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125077783
4-[benzenesulfonyl(methyl)amino]-N-benzyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132617511
(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547594
4-[benzenesulfonyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132624335
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
CID 132673536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100548200) is (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ZIVNWHXUVDAXNI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-4-27(29(34)30-25-12-7-5-8-13-25)32(22-24-19-17-23(2)18-20-24)28(33)16-11-21-31(3)37(35,36)26-14-9-6-10-15-26/h6,9-10,14-15,17-20,25,27H,4-5,7-8,11-13,16,21-22H2,1-3H3,(H,30,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 527.73 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100548200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).