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

C15H29N7O6 — CID 18238550

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

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 18238550) has the molecular formula C15H29N7O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 18238550
• Molecular Formula: C15H29N7O6
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.22
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: CC(N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C15H29N7O6/c1-7(16)11(24)22-10(6-23)13(26)21-9(4-3-5-19-15(17)18)12(25)20-8(2)14(27)28/h7-10,23H,3-6,16H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)(H,27,28)(H4,17,18,19)
• InChIKey: QTAURCVXKVSXTQ-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-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 18238550) is 2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

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

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

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

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

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

2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]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-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 18238550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).