2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C32H47N3O2 — CID 93116372

About 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 93116372) has the molecular formula C32H47N3O2 and a molecular weight of 505.75 g/mol. Its IUPAC name is 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 93116372
• Molecular Formula: C32H47N3O2
• Molecular Weight: 505.75 g/mol
• Exact Mass: 505.37
• IUPAC Name: 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)CCC
• InChI: InChI=1S/C32H47N3O2/c1-6-8-19-34(23-28(36)11-7-2)24-31(37)35(22-25-14-16-27(17-15-25)32(3,4)5)20-18-26-21-33-30-13-10-9-12-29(26)30/h9-10,12-17,21,28,33,36H,6-8,11,18-20,22-24H2,1-5H3/t28-/m0/s1
• InChIKey: PHKMYNFGOVKARF-NDEPHWFRSA-N
• XLogP: 6.30
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 93116372) is 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)CCC.

What is the InChIKey of 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is PHKMYNFGOVKARF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H47N3O2/c1-6-8-19-34(23-28(36)11-7-2)24-31(37)35(22-25-14-16-27(17-15-25)32(3,4)5)20-18-26-21-33-30-13-10-9-12-29(26)30/h9-10,12-17,21,28,33,36H,6-8,11,18-20,22-24H2,1-5H3/t28-/m0/s1.

What are the key properties of 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 505.75 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 93116372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).