(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

C31H32FN3O5S — CID 100609078

IUPAC(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C31H32FN3O5S/c32-26-17-9-7-13-23(26)20-34(29(36)21-35-31(38)25-16-8-10-18-28(25)41(35,39)40)27(19-22-11-3-1-4-12-22)30(37)33-24-14-5-2-6-15-24/h1,3-4,7-13,16-18,24,27H,2,5-6,14-15,19-21H2,(H,33,37)/t27-/m1/s1
InChIKeyCBWLAUQUQQDFOI-HHHXNRCGSA-N
MW577.68 g/mol
LogP4.06
Rot. Bonds9

About (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100609078) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID100609078
Molecular FormulaC31H32FN3O5S
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC Name(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C31H32FN3O5S/c32-26-17-9-7-13-23(26)20-34(29(36)21-35-31(38)25-16-8-10-18-28(25)41(35,39)40)27(19-22-11-3-1-4-12-22)30(37)33-24-14-5-2-6-15-24/h1,3-4,7-13,16-18,24,27H,2,5-6,14-15,19-21H2,(H,33,37)/t27-/m1/s1
InChIKeyCBWLAUQUQQDFOI-HHHXNRCGSA-N
XLogP4.06
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100511340
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 133248790
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100617932
N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133176094
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100660615
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249692
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133247359
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100583452
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521077
(2R)-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501649
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100606439

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 100609078) is (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is CBWLAUQUQQDFOI-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c32-26-17-9-7-13-23(26)20-34(29(36)21-35-31(38)25-16-8-10-18-28(25)41(35,39)40)27(19-22-11-3-1-4-12-22)30(37)33-24-14-5-2-6-15-24/h1,3-4,7-13,16-18,24,27H,2,5-6,14-15,19-21H2,(H,33,37)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 577.68 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100609078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).