(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

C31H32FN3O5S — CID 100617932

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100617932) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100617932
• Molecular Formula: C31H32FN3O5S
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.20
• IUPAC Name: (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C31H32FN3O5S/c32-24-17-15-23(16-18-24)20-34(29(36)21-35-31(38)26-13-7-8-14-28(26)41(35,39)40)27(19-22-9-3-1-4-10-22)30(37)33-25-11-5-2-6-12-25/h1,3-4,7-10,13-18,25,27H,2,5-6,11-12,19-21H2,(H,33,37)/t27-/m1/s1
• InChIKey: VOMXTGNRSGXRKT-HHHXNRCGSA-N
• XLogP: 4.06
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 100617932) is (2R)-N-cyclohexyl-2-[(4-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-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is VOMXTGNRSGXRKT-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c32-24-17-15-23(16-18-24)20-34(29(36)21-35-31(38)26-13-7-8-14-28(26)41(35,39)40)27(19-22-9-3-1-4-10-22)30(37)33-25-11-5-2-6-12-25/h1,3-4,7-10,13-18,25,27H,2,5-6,11-12,19-21H2,(H,33,37)/t27-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

(2R)-N-cyclohexyl-2-[(4-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-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100617932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).