2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C23H30N6O6 — CID 18498232

About 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18498232) has the molecular formula C23H30N6O6 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18498232
• Molecular Formula: C23H30N6O6
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.22
• IUPAC Name: 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H30N6O6/c1-13(20(31)28-18(23(34)35)9-14-4-6-16(30)7-5-14)27-21(32)19-3-2-8-29(19)22(33)17(24)10-15-11-25-12-26-15/h4-7,11-13,17-19,30H,2-3,8-10,24H2,1H3,(H,25,26)(H,27,32)(H,28,31)(H,34,35)
• InChIKey: FGMJMXHCZOJQSN-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 18498232) is 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is FGMJMXHCZOJQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O6/c1-13(20(31)28-18(23(34)35)9-14-4-6-16(30)7-5-14)27-21(32)19-3-2-8-29(19)22(33)17(24)10-15-11-25-12-26-15/h4-7,11-13,17-19,30H,2-3,8-10,24H2,1H3,(H,25,26)(H,27,32)(H,28,31)(H,34,35).

What are the key properties of 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 486.53 g/mol, XLogP of -0.71, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18498232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).