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

C20H39N7O5 — CID 18233364

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

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18233364) has the molecular formula C20H39N7O5 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18233364
• Molecular Formula: C20H39N7O5
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.30
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)N)C(C)C)C(=O)O
• InChI: InChI=1S/C20H39N7O5/c1-6-11(4)15(19(31)32)27-18(30)14(10(2)3)26-17(29)13(25-16(28)12(5)21)8-7-9-24-20(22)23/h10-15H,6-9,21H2,1-5H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)(H4,22,23,24)
• InChIKey: KGZYNXQTYZZGDC-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-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 18233364) is 2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

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

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

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

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

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

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-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-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18233364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).