2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C19H34N8O9 — CID 18745920

About 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18745920) has the molecular formula C19H34N8O9 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 18745920
• Molecular Formula: C19H34N8O9
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H34N8O9/c1-8(28)14(21)17(34)27-11(7-12(20)29)16(33)25-9(3-2-6-24-19(22)23)15(32)26-10(18(35)36)4-5-13(30)31/h8-11,14,28H,2-7,21H2,1H3,(H2,20,29)(H,25,33)(H,26,32)(H,27,34)(H,30,31)(H,35,36)(H4,22,23,24)
• InChIKey: YUIYYZFQGOVZIH-UHFFFAOYSA-N
• XLogP: -4.97
• TPSA: 315.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	-4.97
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-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18745920) is 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

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

What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The InChIKey is YUIYYZFQGOVZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N8O9/c1-8(28)14(21)17(34)27-11(7-12(20)29)16(33)25-9(3-2-6-24-19(22)23)15(32)26-10(18(35)36)4-5-13(30)31/h8-11,14,28H,2-7,21H2,1H3,(H2,20,29)(H,25,33)(H,26,32)(H,27,34)(H,30,31)(H,35,36)(H4,22,23,24).

What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 518.53 g/mol, XLogP of -4.97, 17 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-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18745920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).