(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

C30H42ClN3O4S — CID 100560386

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C30H42ClN3O4S/c1-5-27(30(36)32-26-10-7-6-8-11-26)33(21-24-15-17-25(31)18-16-24)29(35)12-9-19-34(39(4,37)38)28-20-22(2)13-14-23(28)3/h13-18,20,26-27H,5-12,19,21H2,1-4H3,(H,32,36)/t27-/m0/s1
InChIKeySRQDIPLLPJAENK-MHZLTWQESA-N
MW576.20 g/mol
LogP5.76
Rot. Bonds12

About (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100560386) has the molecular formula C30H42ClN3O4S and a molecular weight of 576.20 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100560386
Molecular FormulaC30H42ClN3O4S
Molecular Weight576.20 g/mol
Exact Mass575.26
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C30H42ClN3O4S/c1-5-27(30(36)32-26-10-7-6-8-11-26)33(21-24-15-17-25(31)18-16-24)29(35)12-9-19-34(39(4,37)38)28-20-22(2)13-14-23(28)3/h13-18,20,26-27H,5-12,19,21H2,1-4H3,(H,32,36)/t27-/m0/s1
InChIKeySRQDIPLLPJAENK-MHZLTWQESA-N
XLogP5.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.20
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547032
N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132628521
2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132632024
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100586487
N-cyclopentyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132632470
(2S)-N-cyclohexyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548281
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125050393
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132628951
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553393
2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626616
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 100560386) is (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is SRQDIPLLPJAENK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H42ClN3O4S/c1-5-27(30(36)32-26-10-7-6-8-11-26)33(21-24-15-17-25(31)18-16-24)29(35)12-9-19-34(39(4,37)38)28-20-22(2)13-14-23(28)3/h13-18,20,26-27H,5-12,19,21H2,1-4H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 576.20 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100560386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).