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

C26H38N6O6 — CID 18500575

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 18500575) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18500575
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)Cc1cnc[nH]1)C(C)C)C(=O)O
• InChI: InChI=1S/C26H38N6O6/c1-14(2)9-21(26(37)38)31-24(35)20(10-16-5-7-18(33)8-6-16)30-25(36)22(15(3)4)32-23(34)19(27)11-17-12-28-13-29-17/h5-8,12-15,19-22,33H,9-11,27H2,1-4H3,(H,28,29)(H,30,36)(H,31,35)(H,32,34)(H,37,38)
• InChIKey: PXGVRMSOAPJPEM-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	0.47
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-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 18500575) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is PXGVRMSOAPJPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-14(2)9-21(26(37)38)31-24(35)20(10-16-5-7-18(33)8-6-16)30-25(36)22(15(3)4)32-23(34)19(27)11-17-12-28-13-29-17/h5-8,12-15,19-22,33H,9-11,27H2,1-4H3,(H,28,29)(H,30,36)(H,31,35)(H,32,34)(H,37,38).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 530.63 g/mol, XLogP of 0.47, 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-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18500575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).