2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide

C31H40N4O2 — CID 159957558

About 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide

2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide (PubChem CID 159957558) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide
• PubChem CID: 159957558
• Molecular Formula: C31H40N4O2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.32
• IUPAC Name: 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(C)C[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H40N4O2/c1-30(2,3)17-20(14-21-18-33-25-12-8-6-10-23(21)25)15-28(36)27(35-29(37)31(4,5)32)16-22-19-34-26-13-9-7-11-24(22)26/h6-13,18-20,27,33-34H,14-17,32H2,1-5H3,(H,35,37)/t20-,27-/m0/s1
• InChIKey: OCXHDAYATAEGPI-DCFHFQCYSA-N
• XLogP: 5.67
• TPSA: 103.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide (CID 159957558) is 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide is CC(C)(C)C[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N)Cc1c[nH]c2ccccc12.

What is the InChIKey of 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide?

The InChIKey is OCXHDAYATAEGPI-DCFHFQCYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-30(2,3)17-20(14-21-18-33-25-12-8-6-10-23(21)25)15-28(36)27(35-29(37)31(4,5)32)16-22-19-34-26-13-9-7-11-24(22)26/h6-13,18-20,27,33-34H,14-17,32H2,1-5H3,(H,35,37)/t20-,27-/m0/s1.

What are the key properties of 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide?

2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide has a molecular weight of 500.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S,5S)-1-(1H-indol-3-yl)-5-(1H-indol-3-ylmethyl)-7,7-dimethyl-3-oxooctan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 159957558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).