1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C24H49N7O6 — CID 174441518

About 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 174441518) has the molecular formula C24H49N7O6 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 174441518
• Molecular Formula: C24H49N7O6
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.37
• IUPAC Name: 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.NC(=O)N(N)CCCCCCCCCCCCN(N)C(N)=O
• InChI: InChI=1S/C14H32N6O2.C10H17NO4/c15-13(21)19(17)11-9-7-5-3-1-2-4-6-8-10-12-20(18)14(16)22;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h1-12,17-18H2,(H2,15,21)(H2,16,22);7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.1/s1
• InChIKey: LFABHRZYAKHCSJ-HMZWWLAASA-N
• XLogP: 2.87
• TPSA: 211.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 174441518) is 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O.NC(=O)N(N)CCCCCCCCCCCCN(N)C(N)=O.

What is the InChIKey of 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LFABHRZYAKHCSJ-HMZWWLAASA-N. The full InChI is InChI=1S/C14H32N6O2.C10H17NO4/c15-13(21)19(17)11-9-7-5-3-1-2-4-6-8-10-12-20(18)14(16)22;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h1-12,17-18H2,(H2,15,21)(H2,16,22);7H,4-6H2,1-3H3,(H,12,13)/t;7-/m.1/s1.

What are the key properties of 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 531.70 g/mol, XLogP of 2.87, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-1-[12-[amino(carbamoyl)amino]dodecyl]urea;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174441518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).