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

C15H29N7O7 — CID 22650797

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 22650797) has the molecular formula C15H29N7O7 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 22650797
• Molecular Formula: C15H29N7O7
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C15H29N7O7/c1-7(24)11(22-12(27)8(16)3-2-4-19-15(17)18)14(29)21-9(6-23)13(28)20-5-10(25)26/h7-9,11,23-24H,2-6,16H2,1H3,(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H4,17,18,19)
• InChIKey: HBQQZRUHCNRKQL-UHFFFAOYSA-N
• XLogP: -5.09
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	-5.09
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 22650797) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

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

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

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

The InChIKey is HBQQZRUHCNRKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7O7/c1-7(24)11(22-12(27)8(16)3-2-4-19-15(17)18)14(29)21-9(6-23)13(28)20-5-10(25)26/h7-9,11,23-24H,2-6,16H2,1H3,(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H4,17,18,19).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 419.44 g/mol, XLogP of -5.09, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 22650797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).