(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide

C29H28FN5O3 — CID 1152872

About (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide

(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide (PubChem CID 1152872) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 1152872
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
• SMILES: CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H28FN5O3/c1-19(36)21-7-6-10-24(17-21)35(27(37)18-34-26-12-5-4-11-25(26)32-33-34)28(20-13-15-22(30)16-14-20)29(38)31-23-8-2-3-9-23/h4-7,10-17,23,28H,2-3,8-9,18H2,1H3,(H,31,38)/t28-/m1/s1
• InChIKey: TZPZHZWDTSDGAG-MUUNZHRXSA-N
• XLogP: 4.61
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide (CID 1152872) is (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide is CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1.

What is the InChIKey of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

The InChIKey is TZPZHZWDTSDGAG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-19(36)21-7-6-10-24(17-21)35(27(37)18-34-26-12-5-4-11-25(26)32-33-34)28(20-13-15-22(30)16-14-20)29(38)31-23-8-2-3-9-23/h4-7,10-17,23,28H,2-3,8-9,18H2,1H3,(H,31,38)/t28-/m1/s1.

What are the key properties of (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide has a molecular weight of 513.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1152872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).