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

C20H36N8O8 — CID 22701351

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

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 22701351) has the molecular formula C20H36N8O8 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• PubChem CID: 22701351
• Molecular Formula: C20H36N8O8
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H36N8O8/c1-9(2)15(18(34)27-12(19(35)36)8-14(30)31)28-17(33)11(4-3-7-25-20(23)24)26-16(32)10(21)5-6-13(22)29/h9-12,15H,3-8,21H2,1-2H3,(H2,22,29)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)(H4,23,24,25)
• InChIKey: HWWCMMGMPWIQNK-UHFFFAOYSA-N
• XLogP: -3.70
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	-3.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 22701351) is 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is HWWCMMGMPWIQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O8/c1-9(2)15(18(34)27-12(19(35)36)8-14(30)31)28-17(33)11(4-3-7-25-20(23)24)26-16(32)10(21)5-6-13(22)29/h9-12,15H,3-8,21H2,1-2H3,(H2,22,29)(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)(H4,23,24,25).

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

2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 516.56 g/mol, XLogP of -3.70, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 22701351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).