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

C28H29FN6O4 — CID 1142696

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

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (PubChem CID 1142696) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
• PubChem CID: 1142696
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C28H29FN6O4/c1-38-23-14-10-20(11-15-23)27-31-33-35(32-27)18-25(36)34(17-24-7-4-16-39-24)26(19-8-12-21(29)13-9-19)28(37)30-22-5-2-3-6-22/h4,7-16,22,26H,2-3,5-6,17-18H2,1H3,(H,30,37)/t26-/m0/s1
• InChIKey: KVFTYYZSTQSXQL-SANMLTNESA-N
• XLogP: 3.91
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide (CID 1142696) is (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide.

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

The canonical SMILES for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is COc1ccc(-c2nnn(CC(=O)N(Cc3ccco3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1.

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

The InChIKey is KVFTYYZSTQSXQL-SANMLTNESA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-38-23-14-10-20(11-15-23)27-31-33-35(32-27)18-25(36)34(17-24-7-4-16-39-24)26(19-8-12-21(29)13-9-19)28(37)30-22-5-2-3-6-22/h4,7-16,22,26H,2-3,5-6,17-18H2,1H3,(H,30,37)/t26-/m0/s1.

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

(2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide has a molecular weight of 532.58 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetamide is sourced from PubChem (CID 1142696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).