(2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide

C28H31N7O3 — CID 40586762

About (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide

(2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (PubChem CID 40586762) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
• PubChem CID: 40586762
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
• SMILES: CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1
• InChI: InChI=1S/C28H31N7O3/c1-3-20-9-11-23(12-10-20)35(25(36)18-34-32-27(31-33-34)24-13-8-19(2)38-24)26(21-14-16-29-17-15-21)28(37)30-22-6-4-5-7-22/h8-17,22,26H,3-7,18H2,1-2H3,(H,30,37)/t26-/m0/s1
• InChIKey: ZFWVEOBSAZRYAF-SANMLTNESA-N
• XLogP: 4.03
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide?

The IUPAC name of (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (CID 40586762) is (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide is CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1.

What is the InChIKey of (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide?

The InChIKey is ZFWVEOBSAZRYAF-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N7O3/c1-3-20-9-11-23(12-10-20)35(25(36)18-34-32-27(31-33-34)24-13-8-19(2)38-24)26(21-14-16-29-17-15-21)28(37)30-22-6-4-5-7-22/h8-17,22,26H,3-7,18H2,1-2H3,(H,30,37)/t26-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide?

(2S)-N-cyclopentyl-2-(4-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide has a molecular weight of 513.60 g/mol, XLogP of 4.03, 9 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-ethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40586762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).