(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide

C27H33N3O5S — CID 100527698

IUPAC(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C27H33N3O5S/c1-2-23(26(32)28-21-13-7-4-8-14-21)29(19-20-11-5-3-6-12-20)25(31)17-18-30-27(33)22-15-9-10-16-24(22)36(30,34)35/h3,5-6,9-12,15-16,21,23H,2,4,7-8,13-14,17-19H2,1H3,(H,28,32)/t23-/m0/s1
InChIKeyYXRZRIBWUBLDBK-QHCPKHFHSA-N
MW511.64 g/mol
LogP3.48
Rot. Bonds9

About (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100527698) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100527698
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C27H33N3O5S/c1-2-23(26(32)28-21-13-7-4-8-14-21)29(19-20-11-5-3-6-12-20)25(31)17-18-30-27(33)22-15-9-10-16-24(22)36(30,34)35/h3,5-6,9-12,15-16,21,23H,2,4,7-8,13-14,17-19H2,1H3,(H,28,32)/t23-/m0/s1
InChIKeyYXRZRIBWUBLDBK-QHCPKHFHSA-N
XLogP3.48
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132622913
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132632072
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 100733111
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100585191
2-[(4-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249791
(2S)-N-cyclohexyl-2-[2-phenylethyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 100607569
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-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 133263950
(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554706
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132619598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide (CID 100527698) is (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is YXRZRIBWUBLDBK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-2-23(26(32)28-21-13-7-4-8-14-21)29(19-20-11-5-3-6-12-20)25(31)17-18-30-27(33)22-15-9-10-16-24(22)36(30,34)35/h3,5-6,9-12,15-16,21,23H,2,4,7-8,13-14,17-19H2,1H3,(H,28,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 511.64 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100527698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).