2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C15H29N7O6 — CID 18745124

About 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 18745124) has the molecular formula C15H29N7O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 18745124
• Molecular Formula: C15H29N7O6
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.22
• IUPAC Name: 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: CC(NC(=O)C(N)C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H29N7O6/c1-7(21-14(28)11(16)8(2)23)12(26)22-9(4-3-5-19-15(17)18)13(27)20-6-10(24)25/h7-9,11,23H,3-6,16H2,1-2H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H4,17,18,19)
• InChIKey: QHFLLTYMPBQXOK-UHFFFAOYSA-N
• XLogP: -4.06
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 18745124) is 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

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

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

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

The InChIKey is QHFLLTYMPBQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7O6/c1-7(21-14(28)11(16)8(2)23)12(26)22-9(4-3-5-19-15(17)18)13(27)20-6-10(24)25/h7-9,11,23H,3-6,16H2,1-2H3,(H,20,27)(H,21,28)(H,22,26)(H,24,25)(H4,17,18,19).

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

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 403.44 g/mol, XLogP of -4.06, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18745124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).