2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid

C32H44N4O6 — CID 168861047

About 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid

2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid (PubChem CID 168861047) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
• PubChem CID: 168861047
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)NC(C)(CC3CC4(CCCCC4)NC3=O)C(=O)O)cc12
• InChI: InChI=1S/C32H44N4O6/c1-31(30(40)41,18-21-19-32(36-27(21)37)14-7-4-8-15-32)35-29(39)24(16-20-10-5-3-6-11-20)34-28(38)25-17-22-23(33-25)12-9-13-26(22)42-2/h9,12-13,17,20-21,24,33H,3-8,10-11,14-16,18-19H2,1-2H3,(H,34,38)(H,35,39)(H,36,37)(H,40,41)/t21?,24-,31?/m0/s1
• InChIKey: WVGKWTDJHPBDCY-UYXPAWESSA-N
• XLogP: 4.43
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?

The IUPAC name of 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid (CID 168861047) is 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid.

What is the SMILES notation for 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?

The canonical SMILES for 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid is COc1cccc2[nH]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)NC(C)(CC3CC4(CCCCC4)NC3=O)C(=O)O)cc12.

What is the InChIKey of 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?

The InChIKey is WVGKWTDJHPBDCY-UYXPAWESSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-31(30(40)41,18-21-19-32(36-27(21)37)14-7-4-8-15-32)35-29(39)24(16-20-10-5-3-6-11-20)34-28(38)25-17-22-23(33-25)12-9-13-26(22)42-2/h9,12-13,17,20-21,24,33H,3-8,10-11,14-16,18-19H2,1-2H3,(H,34,38)(H,35,39)(H,36,37)(H,40,41)/t21?,24-,31?/m0/s1.

What are the key properties of 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid?

2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid has a molecular weight of 580.73 g/mol, XLogP of 4.43, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-cyclohexyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-2-methyl-3-(2-oxo-1-azaspiro[4.5]decan-3-yl)propanoic acid is sourced from PubChem (CID 168861047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).