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

C22H33N9O6 — CID 18495874

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

2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18495874) has the molecular formula C22H33N9O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18495874
• Molecular Formula: C22H33N9O6
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.26
• IUPAC Name: 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H33N9O6/c1-3-11(2)18(22(36)37)31-21(35)16(6-17(24)32)30-20(34)15(5-13-8-26-10-28-13)29-19(33)14(23)4-12-7-25-9-27-12/h7-11,14-16,18H,3-6,23H2,1-2H3,(H2,24,32)(H,25,27)(H,26,28)(H,29,33)(H,30,34)(H,31,35)(H,36,37)
• InChIKey: DHJUKJIMRCCQNG-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 251.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18495874) is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is DHJUKJIMRCCQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O6/c1-3-11(2)18(22(36)37)31-21(35)16(6-17(24)32)30-20(34)15(5-13-8-26-10-28-13)29-19(33)14(23)4-12-7-25-9-27-12/h7-11,14-16,18H,3-6,23H2,1-2H3,(H2,24,32)(H,25,27)(H,26,28)(H,29,33)(H,30,34)(H,31,35)(H,36,37).

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

2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 519.56 g/mol, XLogP of -2.29, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18495874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).