2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid

C15H29N7O6 — CID 18246469

About 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid (PubChem CID 18246469) has the molecular formula C15H29N7O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
• PubChem CID: 18246469
• Molecular Formula: C15H29N7O6
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.22
• IUPAC Name: 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
• SMILES: CC(NC(=O)C(C)NC(=O)C(CO)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C15H29N7O6/c1-7(11(24)21-8(2)14(27)28)20-13(26)10(6-23)22-12(25)9(16)4-3-5-19-15(17)18/h7-10,23H,3-6,16H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)(H4,17,18,19)
• InChIKey: RHJKNYIPRMLUJE-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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid?

The IUPAC name of 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid (CID 18246469) is 2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid.

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

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

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

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

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

2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic 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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 18246469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).