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

C17H32N8O6 — CID 22654912

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 22654912) has the molecular formula C17H32N8O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 22654912
• Molecular Formula: C17H32N8O6
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.24
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H32N8O6/c1-8(2)13(16(30)31)25-15(29)10(4-3-5-22-17(20)21)24-12(27)7-23-14(28)9(18)6-11(19)26/h8-10,13H,3-7,18H2,1-2H3,(H2,19,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31)(H4,20,21,22)
• InChIKey: NUBZWJOOEDTHDB-UHFFFAOYSA-N
• XLogP: -3.93
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	-3.93
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-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid (CID 22654912) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is NUBZWJOOEDTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N8O6/c1-8(2)13(16(30)31)25-15(29)10(4-3-5-22-17(20)21)24-12(27)7-23-14(28)9(18)6-11(19)26/h8-10,13H,3-7,18H2,1-2H3,(H2,19,26)(H,23,28)(H,24,27)(H,25,29)(H,30,31)(H4,20,21,22).

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

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 444.49 g/mol, XLogP of -3.93, 14 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-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22654912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).