2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid

C14H27N7O6 — CID 18220534

About 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18220534) has the molecular formula C14H27N7O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18220534
• Molecular Formula: C14H27N7O6
• Molecular Weight: 389.41 g/mol
• Exact Mass: 389.20
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C14H27N7O6/c15-7(3-4-10(16)23)11(24)20-8(2-1-5-19-14(17)18)12(25)21-9(6-22)13(26)27/h7-9,22H,1-6,15H2,(H2,16,23)(H,20,24)(H,21,25)(H,26,27)(H4,17,18,19)
• InChIKey: JESJDAAGXULQOP-UHFFFAOYSA-N
• XLogP: -4.32
• TPSA: 249.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.41
LogP ≤ 5	-4.32
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-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid (CID 18220534) is 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is JESJDAAGXULQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O6/c15-7(3-4-10(16)23)11(24)20-8(2-1-5-19-14(17)18)12(25)21-9(6-22)13(26)27/h7-9,22H,1-6,15H2,(H2,16,23)(H,20,24)(H,21,25)(H,26,27)(H4,17,18,19).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 389.41 g/mol, XLogP of -4.32, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18220534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).