2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

C20H40N8O7 — CID 18303041

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18303041) has the molecular formula C20H40N8O7 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18303041
• Molecular Formula: C20H40N8O7
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(C)O)C(=O)O
• InChI: InChI=1S/C20H40N8O7/c1-10(29)14(18(33)28-15(11(2)30)19(34)35)27-17(32)13(7-5-9-25-20(23)24)26-16(31)12(22)6-3-4-8-21/h10-15,29-30H,3-9,21-22H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25)
• InChIKey: DVKDNYSPUPAWEF-UHFFFAOYSA-N
• XLogP: -4.20
• TPSA: 281.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid (CID 18303041) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCCN)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is DVKDNYSPUPAWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O7/c1-10(29)14(18(33)28-15(11(2)30)19(34)35)27-17(32)13(7-5-9-25-20(23)24)26-16(31)12(22)6-3-4-8-21/h10-15,29-30H,3-9,21-22H2,1-2H3,(H,26,31)(H,27,32)(H,28,33)(H,34,35)(H4,23,24,25).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 504.59 g/mol, XLogP of -4.20, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18303041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).