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

C25H35N7O7 — CID 18496983

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18496983) has the molecular formula C25H35N7O7 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18496983
• Molecular Formula: C25H35N7O7
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C25H35N7O7/c1-13(2)7-18(30-22(35)17(26)9-15-11-28-12-29-15)23(36)31-19(8-14-3-5-16(33)6-4-14)24(37)32-20(25(38)39)10-21(27)34/h3-6,11-13,17-20,33H,7-10,26H2,1-2H3,(H2,27,34)(H,28,29)(H,30,35)(H,31,36)(H,32,37)(H,38,39)
• InChIKey: CSSYBJZUXMIRLP-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 18496983) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is CSSYBJZUXMIRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O7/c1-13(2)7-18(30-22(35)17(26)9-15-11-28-12-29-15)23(36)31-19(8-14-3-5-16(33)6-4-14)24(37)32-20(25(38)39)10-21(27)34/h3-6,11-13,17-20,33H,7-10,26H2,1-2H3,(H2,27,34)(H,28,29)(H,30,35)(H,31,36)(H,32,37)(H,38,39).

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

4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 545.60 g/mol, XLogP of -1.31, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18496983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).