3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid

C28H30N4O5 — CID 57265254

About 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid

3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid (PubChem CID 57265254) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid
• PubChem CID: 57265254
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid
• SMILES: CCCc1ncc(C[C@H](C(=O)N[C@H](C)Cc2cn(C(=O)O)c3ccccc23)c2ccc3c(c2)OCO3)[nH]1
• InChI: InChI=1S/C28H30N4O5/c1-3-6-26-29-14-20(31-26)13-22(18-9-10-24-25(12-18)37-16-36-24)27(33)30-17(2)11-19-15-32(28(34)35)23-8-5-4-7-21(19)23/h4-5,7-10,12,14-15,17,22H,3,6,11,13,16H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t17-,22+/m1/s1
• InChIKey: BRJBJZNJTGLAQO-VGSWGCGISA-N
• XLogP: 4.65
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid?

The IUPAC name of 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid (CID 57265254) is 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid.

What is the SMILES notation for 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid?

The canonical SMILES for 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid is CCCc1ncc(C[C@H](C(=O)N[C@H](C)Cc2cn(C(=O)O)c3ccccc23)c2ccc3c(c2)OCO3)[nH]1.

What is the InChIKey of 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid?

The InChIKey is BRJBJZNJTGLAQO-VGSWGCGISA-N. The full InChI is InChI=1S/C28H30N4O5/c1-3-6-26-29-14-20(31-26)13-22(18-9-10-24-25(12-18)37-16-36-24)27(33)30-17(2)11-19-15-32(28(34)35)23-8-5-4-7-21(19)23/h4-5,7-10,12,14-15,17,22H,3,6,11,13,16H2,1-2H3,(H,29,31)(H,30,33)(H,34,35)/t17-,22+/m1/s1.

What are the key properties of 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid?

3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid has a molecular weight of 502.57 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 57265254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).