(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide

C28H34ClN3O5S — CID 100554706

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H34ClN3O5S/c1-2-24(27(34)30-21-12-4-3-5-13-21)31(19-20-11-6-8-15-23(20)29)26(33)17-10-18-32-28(35)22-14-7-9-16-25(22)38(32,36)37/h6-9,11,14-16,21,24H,2-5,10,12-13,17-19H2,1H3,(H,30,34)/t24-/m0/s1
InChIKeyZPPPKTSIFJIFKG-DEOSSOPVSA-N
MW560.12 g/mol
LogP4.52
Rot. Bonds10

About (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100554706) has the molecular formula C28H34ClN3O5S and a molecular weight of 560.12 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100554706
Molecular FormulaC28H34ClN3O5S
Molecular Weight560.12 g/mol
Exact Mass559.19
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H34ClN3O5S/c1-2-24(27(34)30-21-12-4-3-5-13-21)31(19-20-11-6-8-15-23(20)29)26(33)17-10-18-32-28(35)22-14-7-9-16-25(22)38(32,36)37/h6-9,11,14-16,21,24H,2-5,10,12-13,17-19H2,1H3,(H,30,34)/t24-/m0/s1
InChIKeyZPPPKTSIFJIFKG-DEOSSOPVSA-N
XLogP4.52
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 100553533
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132632072
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132621835
(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 100607569
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132680824
2-[(2-chlorophenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626332
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 100532538
(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100602688
N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132622913
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100589605
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133248115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide (CID 100554706) is (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ZPPPKTSIFJIFKG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34ClN3O5S/c1-2-24(27(34)30-21-12-4-3-5-13-21)31(19-20-11-6-8-15-23(20)29)26(33)17-10-18-32-28(35)22-14-7-9-16-25(22)38(32,36)37/h6-9,11,14-16,21,24H,2-5,10,12-13,17-19H2,1H3,(H,30,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 560.12 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100554706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).