2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C18H37N7O4 — CID 18218811

About 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18218811) has the molecular formula C18H37N7O4 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18218811
• Molecular Formula: C18H37N7O4
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.29
• IUPAC Name: 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H37N7O4/c1-3-11(2)14(17(28)29)25-16(27)13(8-4-5-9-19)24-15(26)12(20)7-6-10-23-18(21)22/h11-14H,3-10,19-20H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23)
• InChIKey: BNYNOWJESJJIOI-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 211.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	-1.40
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-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18218811) is 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

The InChIKey is BNYNOWJESJJIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N7O4/c1-3-11(2)14(17(28)29)25-16(27)13(8-4-5-9-19)24-15(26)12(20)7-6-10-23-18(21)22/h11-14H,3-10,19-20H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)(H4,21,22,23).

What are the key properties of 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid?

2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 415.54 g/mol, XLogP of -1.40, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18218811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).