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

C18H31N7O7 — CID 18246919

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

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18246919) has the molecular formula C18H31N7O7 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18246919
• Molecular Formula: C18H31N7O7
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.23
• IUPAC Name: 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H31N7O7/c1-9(16(30)25-7-3-5-12(25)17(31)32)23-15(29)11(4-2-6-22-18(20)21)24-14(28)10(19)8-13(26)27/h9-12H,2-8,19H2,1H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)(H4,20,21,22)
• InChIKey: XKHAOICQODFMPU-UHFFFAOYSA-N
• XLogP: -3.09
• TPSA: 243.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	-3.09
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 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18246919) is 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is XKHAOICQODFMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O7/c1-9(16(30)25-7-3-5-12(25)17(31)32)23-15(29)11(4-2-6-22-18(20)21)24-14(28)10(19)8-13(26)27/h9-12H,2-8,19H2,1H3,(H,23,29)(H,24,28)(H,26,27)(H,31,32)(H4,20,21,22).

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

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 457.49 g/mol, XLogP of -3.09, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18246919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).