(2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide

C31H40N6O4 — CID 98090820

About (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide

(2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide (PubChem CID 98090820) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide
• PubChem CID: 98090820
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(C)cc3)n2)cc1OC
• InChI: InChI=1S/C31H40N6O4/c1-21-13-15-22(16-14-21)29(31(39)32-24-9-7-8-10-24)37(25-11-5-4-6-12-25)28(38)20-36-34-30(33-35-36)23-17-18-26(40-2)27(19-23)41-3/h13-19,24-25,29H,4-12,20H2,1-3H3,(H,32,39)/t29-/m0/s1
• InChIKey: WSSZMAWLOJKAKP-LJAQVGFWSA-N
• XLogP: 4.63
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide?

The IUPAC name of (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide (CID 98090820) is (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide.

What is the SMILES notation for (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide?

The canonical SMILES for (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(C)cc3)n2)cc1OC.

What is the InChIKey of (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide?

The InChIKey is WSSZMAWLOJKAKP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-21-13-15-22(16-14-21)29(31(39)32-24-9-7-8-10-24)37(25-11-5-4-6-12-25)28(38)20-36-34-30(33-35-36)23-17-18-26(40-2)27(19-23)41-3/h13-19,24-25,29H,4-12,20H2,1-3H3,(H,32,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide?

(2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide has a molecular weight of 560.70 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 98090820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).