1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C21H35N7O7 — CID 18246187

About 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18246187) has the molecular formula C21H35N7O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18246187
• Molecular Formula: C21H35N7O7
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.26
• IUPAC Name: 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C21H35N7O7/c22-12(4-1-9-25-21(23)24)18(32)27-10-2-5-14(27)17(31)26-13(7-8-16(29)30)19(33)28-11-3-6-15(28)20(34)35/h12-15H,1-11,22H2,(H,26,31)(H,29,30)(H,34,35)(H4,23,24,25)
• InChIKey: RBGKFNMFUOJMRU-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 234.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	6
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 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 18246187) is 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RBGKFNMFUOJMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O7/c22-12(4-1-9-25-21(23)24)18(32)27-10-2-5-14(27)17(31)26-13(7-8-16(29)30)19(33)28-11-3-6-15(28)20(34)35/h12-15H,1-11,22H2,(H,26,31)(H,29,30)(H,34,35)(H4,23,24,25).

What are the key properties of 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of -2.22, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18246187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).