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

C20H38N8O8 — CID 18308667

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18308667) has the molecular formula C20H38N8O8 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 18308667
• Molecular Formula: C20H38N8O8
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H38N8O8/c1-10(29)15(28-16(32)11(22)5-2-3-7-21)18(34)26-12(6-4-8-25-20(23)24)17(33)27-13(19(35)36)9-14(30)31/h10-13,15,29H,2-9,21-22H2,1H3,(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,23,24,25)
• InChIKey: POEROMPZBSTPBD-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-4.11
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)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18308667) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is POEROMPZBSTPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N8O8/c1-10(29)15(28-16(32)11(22)5-2-3-7-21)18(34)26-12(6-4-8-25-20(23)24)17(33)27-13(19(35)36)9-14(30)31/h10-13,15,29H,2-9,21-22H2,1H3,(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)(H4,23,24,25).

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

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 518.57 g/mol, XLogP of -4.11, 18 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)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18308667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).