(2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide

C34H39N3O6 — CID 98097765

About (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide

(2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide (PubChem CID 98097765) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide
• PubChem CID: 98097765
• Molecular Formula: C34H39N3O6
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.28
• IUPAC Name: (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide
• SMILES: COc1cc(OC)cc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2OC)c1
• InChI: InChI=1S/C34H39N3O6/c1-40-25-14-15-29(31(20-25)43-4)33(34(39)36-23-10-6-5-7-11-23)37(24-17-26(41-2)19-27(18-24)42-3)32(38)16-22-21-35-30-13-9-8-12-28(22)30/h8-9,12-15,17-21,23,33,35H,5-7,10-11,16H2,1-4H3,(H,36,39)/t33-/m0/s1
• InChIKey: GNVRNFRVTMHVKG-XIFFEERXSA-N
• XLogP: 5.97
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide (CID 98097765) is (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide is COc1cc(OC)cc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc(OC)cc2OC)c1.

What is the InChIKey of (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide?

The InChIKey is GNVRNFRVTMHVKG-XIFFEERXSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-40-25-14-15-29(31(20-25)43-4)33(34(39)36-23-10-6-5-7-11-23)37(24-17-26(41-2)19-27(18-24)42-3)32(38)16-22-21-35-30-13-9-8-12-28(22)30/h8-9,12-15,17-21,23,33,35H,5-7,10-11,16H2,1-4H3,(H,36,39)/t33-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide?

(2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide has a molecular weight of 585.70 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(2,4-dimethoxyphenyl)-2-(N-[2-(1H-indol-3-yl)acetyl]-3,5-dimethoxyanilino)acetamide is sourced from PubChem (CID 98097765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).