2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C18H34N8O6 — CID 22652663

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 22652663) has the molecular formula C18H34N8O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• PubChem CID: 22652663
• Molecular Formula: C18H34N8O6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.26
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C18H34N8O6/c1-3-9(2)14(17(32)24-8-13(28)29)26-16(31)11(5-4-6-23-18(21)22)25-15(30)10(19)7-12(20)27/h9-11,14H,3-8,19H2,1-2H3,(H2,20,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H4,21,22,23)
• InChIKey: APAIAXPMYKDYEW-UHFFFAOYSA-N
• XLogP: -3.54
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 22652663) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The InChIKey is APAIAXPMYKDYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N8O6/c1-3-9(2)14(17(32)24-8-13(28)29)26-16(31)11(5-4-6-23-18(21)22)25-15(30)10(19)7-12(20)27/h9-11,14H,3-8,19H2,1-2H3,(H2,20,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H4,21,22,23).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 458.52 g/mol, XLogP of -3.54, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 22652663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).