5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid

C18H32N6O7 — CID 22656076

About 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid

5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid (PubChem CID 22656076) has the molecular formula C18H32N6O7 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 22656076
• Molecular Formula: C18H32N6O7
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.23
• IUPAC Name: 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H32N6O7/c1-8(2)6-12(24-16(28)10(19)7-14(21)26)17(29)22-9(3)15(27)23-11(18(30)31)4-5-13(20)25/h8-12H,4-7,19H2,1-3H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31)
• InChIKey: JMMPTNRPFVCKNH-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 236.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid (CID 22656076) is 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(N)CC(N)=O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

The InChIKey is JMMPTNRPFVCKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O7/c1-8(2)6-12(24-16(28)10(19)7-14(21)26)17(29)22-9(3)15(27)23-11(18(30)31)4-5-13(20)25/h8-12H,4-7,19H2,1-3H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,27)(H,24,28)(H,30,31).

What are the key properties of 5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid?

5-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid has a molecular weight of 444.49 g/mol, XLogP of -2.94, 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-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 22656076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).