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

C18H33N7O8 — CID 18238954

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

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18238954) has the molecular formula C18H33N7O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 18238954
• Molecular Formula: C18H33N7O8
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
• InChI: InChI=1S/C18H33N7O8/c1-8(19)14(29)25-13(9(2)26)16(31)23-10(4-3-7-22-18(20)21)15(30)24-11(17(32)33)5-6-12(27)28/h8-11,13,26H,3-7,19H2,1-2H3,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)(H4,20,21,22)
• InChIKey: OWLQTDXSSWJFNY-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18238954) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is OWLQTDXSSWJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O8/c1-8(19)14(29)25-13(9(2)26)16(31)23-10(4-3-7-22-18(20)21)15(30)24-11(17(32)33)5-6-12(27)28/h8-11,13,26H,3-7,19H2,1-2H3,(H,23,31)(H,24,30)(H,25,29)(H,27,28)(H,32,33)(H4,20,21,22).

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

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 475.50 g/mol, XLogP of -3.83, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18238954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).