(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide

C36H43N3O5 — CID 98097670

About (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide

(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98097670) has the molecular formula C36H43N3O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 98097670
• Molecular Formula: C36H43N3O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.32
• IUPAC Name: (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2C)C(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC
• InChI: InChI=1S/C36H43N3O5/c1-24-12-8-9-13-25(24)18-19-39(33(40)22-27-23-37-30-17-11-10-16-29(27)30)34(36(41)38-28-14-6-5-7-15-28)26-20-31(42-2)35(44-4)32(21-26)43-3/h8-13,16-17,20-21,23,28,34,37H,5-7,14-15,18-19,22H2,1-4H3,(H,38,41)/t34-/m1/s1
• InChIKey: BEHNLGXDEGPDNX-UUWRZZSWSA-N
• XLogP: 6.31
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 98097670) is (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2C)C(=O)Cc2c[nH]c3ccccc23)cc(OC)c1OC.

What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide?

The InChIKey is BEHNLGXDEGPDNX-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H43N3O5/c1-24-12-8-9-13-25(24)18-19-39(33(40)22-27-23-37-30-17-11-10-16-29(27)30)34(36(41)38-28-14-6-5-7-15-28)26-20-31(42-2)35(44-4)32(21-26)43-3/h8-13,16-17,20-21,23,28,34,37H,5-7,14-15,18-19,22H2,1-4H3,(H,38,41)/t34-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide?

(2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 597.76 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[[2-(1H-indol-3-yl)acetyl]-[2-(2-methylphenyl)ethyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98097670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).