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

C30H30FN3O5S — CID 100511340

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

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 100511340) has the molecular formula C30H30FN3O5S and a molecular weight of 563.65 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 100511340
• Molecular Formula: C30H30FN3O5S
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.19
• IUPAC Name: (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C30H30FN3O5S/c31-25-16-8-4-12-22(25)19-33(28(35)20-34-30(37)24-15-7-9-17-27(24)40(34,38)39)26(18-21-10-2-1-3-11-21)29(36)32-23-13-5-6-14-23/h1-4,7-12,15-17,23,26H,5-6,13-14,18-20H2,(H,32,36)/t26-/m1/s1
• InChIKey: YOHOZPKFTWFJGP-AREMUKBSSA-N
• XLogP: 3.67
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide (CID 100511340) is (2R)-N-cyclopentyl-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-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is O=C(NC1CCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

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

The InChIKey is YOHOZPKFTWFJGP-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30FN3O5S/c31-25-16-8-4-12-22(25)19-33(28(35)20-34-30(37)24-15-7-9-17-27(24)40(34,38)39)26(18-21-10-2-1-3-11-21)29(36)32-23-13-5-6-14-23/h1-4,7-12,15-17,23,26H,5-6,13-14,18-20H2,(H,32,36)/t26-/m1/s1.

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

(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 563.65 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100511340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).