2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid

C23H30N6O7 — CID 18497823

About 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 18497823) has the molecular formula C23H30N6O7 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 18497823
• Molecular Formula: C23H30N6O7
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.22
• IUPAC Name: 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H30N6O7/c1-13(20(32)28-17(23(35)36)7-8-19(30)31)27-22(34)18(9-14-5-3-2-4-6-14)29-21(33)16(24)10-15-11-25-12-26-15/h2-6,11-13,16-18H,7-10,24H2,1H3,(H,25,26)(H,27,34)(H,28,32)(H,29,33)(H,30,31)(H,35,36)
• InChIKey: QVMDVROTHWSBGA-UHFFFAOYSA-N
• XLogP: -1.05
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid (CID 18497823) is 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid is CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is QVMDVROTHWSBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O7/c1-13(20(32)28-17(23(35)36)7-8-19(30)31)27-22(34)18(9-14-5-3-2-4-6-14)29-21(33)16(24)10-15-11-25-12-26-15/h2-6,11-13,16-18H,7-10,24H2,1H3,(H,25,26)(H,27,34)(H,28,32)(H,29,33)(H,30,31)(H,35,36).

What are the key properties of 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid?

2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 502.53 g/mol, XLogP of -1.05, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 18497823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).