2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid

C21H38N8O6 — CID 18482393

About 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid

2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18482393) has the molecular formula C21H38N8O6 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18482393
• Molecular Formula: C21H38N8O6
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.29
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H38N8O6/c1-11(2)16(20(34)35)28-17(31)13(5-3-9-26-21(24)25)27-18(32)14-6-4-10-29(14)19(33)12(22)7-8-15(23)30/h11-14,16H,3-10,22H2,1-2H3,(H2,23,30)(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)
• InChIKey: LNDZODHKEGRDAR-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 249.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	7
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-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid (CID 18482393) is 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is LNDZODHKEGRDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N8O6/c1-11(2)16(20(34)35)28-17(31)13(5-3-9-26-21(24)25)27-18(32)14-6-4-10-29(14)19(33)12(22)7-8-15(23)30/h11-14,16H,3-10,22H2,1-2H3,(H2,23,30)(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 498.59 g/mol, XLogP of -2.67, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18482393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).