2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid

C36H38N4O4 — CID 170975563

About 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 170975563) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 170975563
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid
• SMILES: COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(C#N)C2)C[C@H]1c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C36H38N4O4/c1-23-16-32(44-2)29(28-12-14-38-33(23)28)22-40-15-13-36(18-25(19-36)21-37)20-31(40)26-8-10-27(11-9-26)34(41)39-30(35(42)43)17-24-6-4-3-5-7-24/h3-12,14,16,25,30-31,38H,13,15,17-20,22H2,1-2H3,(H,39,41)(H,42,43)/t25?,30?,31-,36?/m0/s1
• InChIKey: RHCACBDYTBVLRW-IFKGIPPGSA-N
• XLogP: 6.17
• TPSA: 118.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid (CID 170975563) is 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(CC(C#N)C2)C[C@H]1c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid?

The InChIKey is RHCACBDYTBVLRW-IFKGIPPGSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-23-16-32(44-2)29(28-12-14-38-33(23)28)22-40-15-13-36(18-25(19-36)21-37)20-31(40)26-8-10-27(11-9-26)34(41)39-30(35(42)43)17-24-6-4-3-5-7-24/h3-12,14,16,25,30-31,38H,13,15,17-20,22H2,1-2H3,(H,39,41)(H,42,43)/t25?,30?,31-,36?/m0/s1.

What are the key properties of 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid?

2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 590.72 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6S)-2-cyano-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 170975563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).