2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C16H30N8O8 — CID 22652790

About 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22652790) has the molecular formula C16H30N8O8 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 22652790
• Molecular Formula: C16H30N8O8
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C16H30N8O8/c17-7(4-11(18)27)12(28)22-8(2-1-3-21-16(19)20)13(29)23-9(5-25)14(30)24-10(6-26)15(31)32/h7-10,25-26H,1-6,17H2,(H2,18,27)(H,22,28)(H,23,29)(H,24,30)(H,31,32)(H4,19,20,21)
• InChIKey: KWHKZTVYUFRFML-UHFFFAOYSA-N
• XLogP: -6.23
• TPSA: 298.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 22652790) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is KWHKZTVYUFRFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O8/c17-7(4-11(18)27)12(28)22-8(2-1-3-21-16(19)20)13(29)23-9(5-25)14(30)24-10(6-26)15(31)32/h7-10,25-26H,1-6,17H2,(H2,18,27)(H,22,28)(H,23,29)(H,24,30)(H,31,32)(H4,19,20,21).

What are the key properties of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 462.46 g/mol, XLogP of -6.23, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22652790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).