2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C21H34N10O6 — CID 22657690

About 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22657690) has the molecular formula C21H34N10O6 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 22657690
• Molecular Formula: C21H34N10O6
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H34N10O6/c22-12(8-16(23)32)19(35)31-6-2-4-15(31)18(34)29-13(3-1-5-27-21(24)25)17(33)30-14(20(36)37)7-11-9-26-10-28-11/h9-10,12-15H,1-8,22H2,(H2,23,32)(H,26,28)(H,29,34)(H,30,33)(H,36,37)(H4,24,25,27)
• InChIKey: IGJWEBQQIHVOOD-UHFFFAOYSA-N
• XLogP: -3.75
• TPSA: 278.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	-3.75
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-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22657690) is 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC(=O)CC(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is IGJWEBQQIHVOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N10O6/c22-12(8-16(23)32)19(35)31-6-2-4-15(31)18(34)29-13(3-1-5-27-21(24)25)17(33)30-14(20(36)37)7-11-9-26-10-28-11/h9-10,12-15H,1-8,22H2,(H2,23,32)(H,26,28)(H,29,34)(H,30,33)(H,36,37)(H4,24,25,27).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 522.57 g/mol, XLogP of -3.75, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22657690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).