2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

C20H39N9O7 — CID 18303141

About 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18303141) has the molecular formula C20H39N9O7 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18303141
• Molecular Formula: C20H39N9O7
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.30
• IUPAC Name: 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C20H39N9O7/c1-10(30)15(19(35)36)29-17(33)12(6-4-8-26-20(24)25)27-18(34)13(9-14(23)31)28-16(32)11(22)5-2-3-7-21/h10-13,15,30H,2-9,21-22H2,1H3,(H2,23,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)(H4,24,25,26)
• InChIKey: CAJSXEOVBKMLEY-UHFFFAOYSA-N
• XLogP: -4.71
• TPSA: 304.36 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	517.59
LogP ≤ 5	-4.71
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-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (CID 18303141) is 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(N)CCCCN)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is CAJSXEOVBKMLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N9O7/c1-10(30)15(19(35)36)29-17(33)12(6-4-8-26-20(24)25)27-18(34)13(9-14(23)31)28-16(32)11(22)5-2-3-7-21/h10-13,15,30H,2-9,21-22H2,1H3,(H2,23,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)(H4,24,25,26).

What are the key properties of 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 517.59 g/mol, XLogP of -4.71, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18303141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).