1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C20H33N7O7 — CID 18242003

About 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 18242003) has the molecular formula C20H33N7O7 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18242003
• Molecular Formula: C20H33N7O7
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.24
• IUPAC Name: 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C20H33N7O7/c21-11(4-1-7-24-20(22)23)16(30)25-12(10-15(28)29)17(31)26-8-2-5-13(26)18(32)27-9-3-6-14(27)19(33)34/h11-14H,1-10,21H2,(H,25,30)(H,28,29)(H,33,34)(H4,22,23,24)
• InChIKey: BFXNHECEUSZHLT-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 234.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	-2.61
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-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 18242003) is 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCCC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is BFXNHECEUSZHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O7/c21-11(4-1-7-24-20(22)23)16(30)25-12(10-15(28)29)17(31)26-8-2-5-13(26)18(32)27-9-3-6-14(27)19(33)34/h11-14H,1-10,21H2,(H,25,30)(H,28,29)(H,33,34)(H4,22,23,24).

What are the key properties of 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of -2.61, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18242003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).