2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C22H40N8O7 — CID 18302992

About 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 18302992) has the molecular formula C22H40N8O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 18302992
• Molecular Formula: C22H40N8O7
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.30
• IUPAC Name: 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H40N8O7/c23-10-2-1-5-13(24)18(33)28-14(6-3-11-27-22(25)26)20(35)30-12-4-7-16(30)19(34)29-15(21(36)37)8-9-17(31)32/h13-16H,1-12,23-24H2,(H,28,33)(H,29,34)(H,31,32)(H,36,37)(H4,25,26,27)
• InChIKey: DVRDLULKNVWMLD-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 269.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	8
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-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 18302992) is 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is DVRDLULKNVWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O7/c23-10-2-1-5-13(24)18(33)28-14(6-3-11-27-22(25)26)20(35)30-12-4-7-16(30)19(34)29-15(21(36)37)8-9-17(31)32/h13-16H,1-12,23-24H2,(H,28,33)(H,29,34)(H,31,32)(H,36,37)(H4,25,26,27).

What are the key properties of 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 528.61 g/mol, XLogP of -2.59, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 18302992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).