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

C19H31N7O6 — CID 18493016

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

5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18493016) 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-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18493016
• Molecular Formula: C19H31N7O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.23
• IUPAC Name: 5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C19H31N7O6/c1-9(2)15(18(30)25-13(19(31)32)4-5-14(21)27)26-16(28)10(3)24-17(29)12(20)6-11-7-22-8-23-11/h7-10,12-13,15H,4-6,20H2,1-3H3,(H2,21,27)(H,22,23)(H,24,29)(H,25,30)(H,26,28)(H,31,32)
• InChIKey: KOJBAISGYJNITP-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• 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-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 18493016) is 5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

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

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

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

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

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

5-amino-2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 453.50 g/mol, XLogP of -2.24, 13 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-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18493016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).