(2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide

C32H37FN6O5 — CID 98088556

About (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide

(2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide (PubChem CID 98088556) has the molecular formula C32H37FN6O5 and a molecular weight of 604.68 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 98088556
• Molecular Formula: C32H37FN6O5
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1ccc(CCN(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1OC
• InChI: InChI=1S/C32H37FN6O5/c1-21-13-15-27(44-21)30(32(41)34-23-9-5-4-6-10-23)38(18-17-22-14-16-26(42-2)28(19-22)43-3)29(40)20-39-36-31(35-37-39)24-11-7-8-12-25(24)33/h7-8,11-16,19,23,30H,4-6,9-10,17-18,20H2,1-3H3,(H,34,41)/t30-/m1/s1
• InChIKey: WFVYAMUUIMKTAE-SSEXGKCCSA-N
• XLogP: 4.66
• TPSA: 124.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide (CID 98088556) is (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide is COc1ccc(CCN(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1OC.

What is the InChIKey of (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is WFVYAMUUIMKTAE-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37FN6O5/c1-21-13-15-27(44-21)30(32(41)34-23-9-5-4-6-10-23)38(18-17-22-14-16-26(42-2)28(19-22)43-3)29(40)20-39-36-31(35-37-39)24-11-7-8-12-25(24)33/h7-8,11-16,19,23,30H,4-6,9-10,17-18,20H2,1-3H3,(H,34,41)/t30-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide?

(2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 604.68 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 98088556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).