5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C19H31N7O6 — CID 18294372

About 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18294372) has the molecular formula C19H31N7O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18294372
• Molecular Formula: C19H31N7O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.23
• IUPAC Name: 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C19H31N7O6/c1-3-10(2)16(21)18(30)23-8-15(28)25-13(6-11-7-22-9-24-11)17(29)26-12(19(31)32)4-5-14(20)27/h7,9-10,12-13,16H,3-6,8,21H2,1-2H3,(H2,20,27)(H,22,24)(H,23,30)(H,25,28)(H,26,29)(H,31,32)
• InChIKey: NJRBIWXYPVNTRF-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18294372) is 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(N)=O)C(=O)O.

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

The InChIKey is NJRBIWXYPVNTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O6/c1-3-10(2)16(21)18(30)23-8-15(28)25-13(6-11-7-22-9-24-11)17(29)26-12(19(31)32)4-5-14(20)27/h7,9-10,12-13,16H,3-6,8,21H2,1-2H3,(H2,20,27)(H,22,24)(H,23,30)(H,25,28)(H,26,29)(H,31,32).

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

5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 453.50 g/mol, XLogP of -2.24, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18294372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).