(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide

C29H37N3O5S — CID 100607569

IUPAC(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C29H37N3O5S/c1-2-25(28(34)30-23-14-7-4-8-15-23)31(21-19-22-12-5-3-6-13-22)27(33)18-11-20-32-29(35)24-16-9-10-17-26(24)38(32,36)37/h3,5-6,9-10,12-13,16-17,23,25H,2,4,7-8,11,14-15,18-21H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyWJOAUSKFJHNBFO-VWLOTQADSA-N
MW539.70 g/mol
LogP3.91
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide (PubChem CID 100607569) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
PubChem CID100607569
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C29H37N3O5S/c1-2-25(28(34)30-23-14-7-4-8-15-23)31(21-19-22-12-5-3-6-13-22)27(33)18-11-20-32-29(35)24-16-9-10-17-26(24)38(32,36)37/h3,5-6,9-10,12-13,16-17,23,25H,2,4,7-8,11,14-15,18-21H2,1H3,(H,30,34)/t25-/m0/s1
InChIKeyWJOAUSKFJHNBFO-VWLOTQADSA-N
XLogP3.91
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132622913
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
N-cyclohexyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-(2-phenylethyl)amino]butanamide
CID 132619852
(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554706
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-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133252738
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133253404
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100620934
2-[benzyl-[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 132626481
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132632072
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide (CID 100607569) is (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?
The InChIKey is WJOAUSKFJHNBFO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-2-25(28(34)30-23-14-7-4-8-15-23)31(21-19-22-12-5-3-6-13-22)27(33)18-11-20-32-29(35)24-16-9-10-17-26(24)38(32,36)37/h3,5-6,9-10,12-13,16-17,23,25H,2,4,7-8,11,14-15,18-21H2,1H3,(H,30,34)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide has a molecular weight of 539.70 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide is sourced from PubChem (CID 100607569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).