(2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide

C28H35FN6O4 — CID 98097119

About (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide

(2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 98097119) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 98097119
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCC2)c1
• InChI: InChI=1S/C28H35FN6O4/c1-28(2,3)30-27(37)25(22-16-21(38-4)14-15-23(22)39-5)35(20-8-6-7-9-20)24(36)17-34-32-26(31-33-34)18-10-12-19(29)13-11-18/h10-16,20,25H,6-9,17H2,1-5H3,(H,30,37)/t25-/m0/s1
• InChIKey: ZVVABQZJEKCONC-VWLOTQADSA-N
• XLogP: 3.92
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide (CID 98097119) is (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCC2)c1.

What is the InChIKey of (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide?

The InChIKey is ZVVABQZJEKCONC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-28(2,3)30-27(37)25(22-16-21(38-4)14-15-23(22)39-5)35(20-8-6-7-9-20)24(36)17-34-32-26(31-33-34)18-10-12-19(29)13-11-18/h10-16,20,25H,6-9,17H2,1-5H3,(H,30,37)/t25-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide?

(2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 538.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-[cyclopentyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98097119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).