(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide

C31H45N3O4S — CID 100533218

IUPAC(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O4S/c1-6-29(31(36)32-27-15-8-7-9-16-27)33(22-26-14-11-10-13-24(26)3)30(35)17-12-20-34(39(5,37)38)28-19-18-23(2)25(4)21-28/h10-11,13-14,18-19,21,27,29H,6-9,12,15-17,20,22H2,1-5H3,(H,32,36)/t29-/m0/s1
InChIKeyFKOIEIQWOBHORX-LJAQVGFWSA-N
MW555.79 g/mol
LogP5.41
Rot. Bonds12

About (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100533218) has the molecular formula C31H45N3O4S and a molecular weight of 555.79 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100533218
Molecular FormulaC31H45N3O4S
Molecular Weight555.79 g/mol
Exact Mass555.31
IUPAC Name(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O4S/c1-6-29(31(36)32-27-15-8-7-9-16-27)33(22-26-14-11-10-13-24(26)3)30(35)17-12-20-34(39(5,37)38)28-19-18-23(2)25(4)21-28/h10-11,13-14,18-19,21,27,29H,6-9,12,15-17,20,22H2,1-5H3,(H,32,36)/t29-/m0/s1
InChIKeyFKOIEIQWOBHORX-LJAQVGFWSA-N
XLogP5.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526314
N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132626217
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
N-cyclohexyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132623220
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534944
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677931
(2R)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 100534856
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534768
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 100574259
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133175792
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125104307
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661084

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide (CID 100533218) is (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is FKOIEIQWOBHORX-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H45N3O4S/c1-6-29(31(36)32-27-15-8-7-9-16-27)33(22-26-14-11-10-13-24(26)3)30(35)17-12-20-34(39(5,37)38)28-19-18-23(2)25(4)21-28/h10-11,13-14,18-19,21,27,29H,6-9,12,15-17,20,22H2,1-5H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 555.79 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100533218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).