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

C29H40ClN3O4S — CID 100555002

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O4S/c1-4-26(29(35)31-24-15-6-5-7-16-24)32(21-23-14-9-10-17-25(23)30)28(34)19-12-20-33(38(3,36)37)27-18-11-8-13-22(27)2/h8-11,13-14,17-18,24,26H,4-7,12,15-16,19-21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyJYUZBELUOTYMLZ-SANMLTNESA-N
MW562.18 g/mol
LogP5.45
Rot. Bonds12

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

(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100555002) has the molecular formula C29H40ClN3O4S and a molecular weight of 562.18 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100555002
Molecular FormulaC29H40ClN3O4S
Molecular Weight562.18 g/mol
Exact Mass561.24
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O4S/c1-4-26(29(35)31-24-15-6-5-7-16-24)32(21-23-14-9-10-17-25(23)30)28(34)19-12-20-33(38(3,36)37)27-18-11-8-13-22(27)2/h8-11,13-14,17-18,24,26H,4-7,12,15-16,19-21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyJYUZBELUOTYMLZ-SANMLTNESA-N
XLogP5.45
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.18
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553393
N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100594282
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551268
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554810
(2S)-N-cyclohexyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548281
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132637460
2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132628928
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100528059
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100534768
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 100555002) is (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is JYUZBELUOTYMLZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H40ClN3O4S/c1-4-26(29(35)31-24-15-6-5-7-16-24)32(21-23-14-9-10-17-25(23)30)28(34)19-12-20-33(38(3,36)37)27-18-11-8-13-22(27)2/h8-11,13-14,17-18,24,26H,4-7,12,15-16,19-21H2,1-3H3,(H,31,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 562.18 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100555002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).