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

C30H38N6O7 — CID 22701839

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 22701839) has the molecular formula C30H38N6O7 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 22701839
• Molecular Formula: C30H38N6O7
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C30H38N6O7/c1-3-17(2)26(31)29(41)35-23(12-18-4-8-21(37)9-5-18)27(39)34-24(14-20-15-32-16-33-20)28(40)36-25(30(42)43)13-19-6-10-22(38)11-7-19/h4-11,15-17,23-26,37-38H,3,12-14,31H2,1-2H3,(H,32,33)(H,34,39)(H,35,41)(H,36,40)(H,42,43)
• InChIKey: XFUXZVHOEPCTDD-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 219.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 22701839) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

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

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

The InChIKey is XFUXZVHOEPCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O7/c1-3-17(2)26(31)29(41)35-23(12-18-4-8-21(37)9-5-18)27(39)34-24(14-20-15-32-16-33-20)28(40)36-25(30(42)43)13-19-6-10-22(38)11-7-19/h4-11,15-17,23-26,37-38H,3,12-14,31H2,1-2H3,(H,32,33)(H,34,39)(H,35,41)(H,36,40)(H,42,43).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 594.67 g/mol, XLogP of 0.76, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 22701839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).