2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

C20H39N7O5 — CID 18240908

About 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18240908) has the molecular formula C20H39N7O5 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18240908
• Molecular Formula: C20H39N7O5
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.30
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O
• InChI: InChI=1S/C20H39N7O5/c1-10(2)9-14(19(31)32)26-18(30)15(11(3)4)27-16(28)12(5)25-17(29)13(21)7-6-8-24-20(22)23/h10-15H,6-9,21H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,22,23,24)
• InChIKey: ZRLUMHGHRPBDIO-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18240908) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is ZRLUMHGHRPBDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7O5/c1-10(2)9-14(19(31)32)26-18(30)15(11(3)4)27-16(28)12(5)25-17(29)13(21)7-6-8-24-20(22)23/h10-15H,6-9,21H2,1-5H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,22,23,24).

What are the key properties of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 457.58 g/mol, XLogP of -1.37, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18240908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).