(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

C29H40ClN3O4S — CID 100528059

IUPAC(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O4S/c1-4-26(29(35)31-24-15-9-6-10-16-24)32(21-23-13-7-5-8-14-23)28(34)19-12-20-33(38(3,36)37)27-18-11-17-25(30)22(27)2/h5,7-8,11,13-14,17-18,24,26H,4,6,9-10,12,15-16,19-21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyQZCZJNRMQYXVDG-SANMLTNESA-N
MW562.18 g/mol
LogP5.45
Rot. Bonds12

About (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100528059) has the molecular formula C29H40ClN3O4S and a molecular weight of 562.18 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100528059
Molecular FormulaC29H40ClN3O4S
Molecular Weight562.18 g/mol
Exact Mass561.24
IUPAC Name(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O4S/c1-4-26(29(35)31-24-15-9-6-10-16-24)32(21-23-13-7-5-8-14-23)28(34)19-12-20-33(38(3,36)37)27-18-11-17-25(30)22(27)2/h5,7-8,11,13-14,17-18,24,26H,4,6,9-10,12,15-16,19-21H2,1-3H3,(H,31,35)/t26-/m0/s1
InChIKeyQZCZJNRMQYXVDG-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-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100608172
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100605535
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132638652
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133212578
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125088116
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125096376
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125087367
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132625850
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125104316
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
(2R)-N-cyclohexyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 100528059) is (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is QZCZJNRMQYXVDG-SANMLTNESA-N. The full InChI is InChI=1S/C29H40ClN3O4S/c1-4-26(29(35)31-24-15-9-6-10-16-24)32(21-23-13-7-5-8-14-23)28(34)19-12-20-33(38(3,36)37)27-18-11-17-25(30)22(27)2/h5,7-8,11,13-14,17-18,24,26H,4,6,9-10,12,15-16,19-21H2,1-3H3,(H,31,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[4-(3-chloro-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-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100528059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).