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

C33H36F2N6O4 — CID 98088446

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

(2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 98088446) has the molecular formula C33H36F2N6O4 and a molecular weight of 618.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 98088446
• Molecular Formula: C33H36F2N6O4
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.28
• IUPAC Name: (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(CCN(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C33H36F2N6O4/c1-44-28-17-12-22(20-29(28)45-2)18-19-40(30(42)21-41-38-32(37-39-41)26-10-6-7-11-27(26)35)31(23-13-15-24(34)16-14-23)33(43)36-25-8-4-3-5-9-25/h6-7,10-17,20,25,31H,3-5,8-9,18-19,21H2,1-2H3,(H,36,43)/t31-/m0/s1
• InChIKey: NHRNYQQKXDTGRG-HKBQPEDESA-N
• XLogP: 4.90
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (CID 98088446) is (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is COc1ccc(CCN(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC.

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

The InChIKey is NHRNYQQKXDTGRG-HKBQPEDESA-N. The full InChI is InChI=1S/C33H36F2N6O4/c1-44-28-17-12-22(20-29(28)45-2)18-19-40(30(42)21-41-38-32(37-39-41)26-10-6-7-11-27(26)35)31(23-13-15-24(34)16-14-23)33(43)36-25-8-4-3-5-9-25/h6-7,10-17,20,25,31H,3-5,8-9,18-19,21H2,1-2H3,(H,36,43)/t31-/m0/s1.

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

(2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 618.69 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl-[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98088446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).