(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

C30H43N3O4S — CID 100526314

IUPAC(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O4S/c1-5-28(30(35)31-26-15-10-7-11-16-26)32(22-25-13-8-6-9-14-25)29(34)17-12-20-33(38(4,36)37)27-19-18-23(2)24(3)21-27/h6,8-9,13-14,18-19,21,26,28H,5,7,10-12,15-17,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1
InChIKeyXKPKGRXWLXAULW-MUUNZHRXSA-N
MW541.76 g/mol
LogP5.11
Rot. Bonds12

About (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100526314) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100526314
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Name(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O4S/c1-5-28(30(35)31-26-15-10-7-11-16-26)32(22-25-13-8-6-9-14-25)29(34)17-12-20-33(38(4,36)37)27-19-18-23(2)24(3)21-27/h6,8-9,13-14,18-19,21,26,28H,5,7,10-12,15-17,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1
InChIKeyXKPKGRXWLXAULW-MUUNZHRXSA-N
XLogP5.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-cyclohexyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100533218
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
N-cyclopentyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132628227
2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132619296
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-cyclohexylbutanamide
CID 132628141
N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133248395
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133177113
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125073741

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 100526314) is (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is XKPKGRXWLXAULW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-5-28(30(35)31-26-15-10-7-11-16-26)32(22-25-13-8-6-9-14-25)29(34)17-12-20-33(38(4,36)37)27-19-18-23(2)24(3)21-27/h6,8-9,13-14,18-19,21,26,28H,5,7,10-12,15-17,20,22H2,1-4H3,(H,31,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 541.76 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100526314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).