(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide

C26H31FN6O4 — CID 40665250

About (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (PubChem CID 40665250) has the molecular formula C26H31FN6O4 and a molecular weight of 510.57 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
• PubChem CID: 40665250
• Molecular Formula: C26H31FN6O4
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(CCCO)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C26H31FN6O4/c1-37-22-13-9-19(10-14-22)25-29-31-33(30-25)17-23(35)32(15-4-16-34)24(18-7-11-20(27)12-8-18)26(36)28-21-5-2-3-6-21/h7-14,21,24,34H,2-6,15-17H2,1H3,(H,28,36)/t24-/m0/s1
• InChIKey: LCWUVIPVWGUSGJ-DEOSSOPVSA-N
• XLogP: 2.50
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?

The IUPAC name of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (CID 40665250) is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is COc1ccc(-c2nnn(CC(=O)N(CCCO)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1.

What is the InChIKey of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?

The InChIKey is LCWUVIPVWGUSGJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31FN6O4/c1-37-22-13-9-19(10-14-22)25-29-31-33(30-25)17-23(35)32(15-4-16-34)24(18-7-11-20(27)12-8-18)26(36)28-21-5-2-3-6-21/h7-14,21,24,34H,2-6,15-17H2,1H3,(H,28,36)/t24-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide?

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide has a molecular weight of 510.57 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[3-hydroxypropyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is sourced from PubChem (CID 40665250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).