[N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C32H59N5O7 — CID 135363882

About [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 135363882) has the molecular formula C32H59N5O7 and a molecular weight of 625.85 g/mol. Its IUPAC name is [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 135363882
• Molecular Formula: C32H59N5O7
• Molecular Weight: 625.85 g/mol
• Exact Mass: 625.44
• IUPAC Name: [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CCCCCCCCCCCCNC(=O)C(CCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)C(=O)CCCCCC
• InChI: InChI=1S/C32H59N5O7/c1-6-8-10-12-13-14-15-16-17-19-23-33-27(39)25(35-28(40)26(38)22-18-11-9-7-2)21-20-24-34-29(36-30(41)42)37-31(43)44-32(3,4)5/h25H,6-24H2,1-5H3,(H,33,39)(H,35,40)(H,41,42)(H2,34,36,37,43)
• InChIKey: VIKKMGXLLVJOHU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 175.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 135363882) is [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CCCCCCCCCCCCNC(=O)C(CCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)NC(=O)C(=O)CCCCCC.

What is the InChIKey of [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is VIKKMGXLLVJOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N5O7/c1-6-8-10-12-13-14-15-16-17-19-23-33-27(39)25(35-28(40)26(38)22-18-11-9-7-2)21-20-24-34-29(36-30(41)42)37-31(43)44-32(3,4)5/h25H,6-24H2,1-5H3,(H,33,39)(H,35,40)(H,41,42)(H2,34,36,37,43).

What are the key properties of [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 625.85 g/mol, XLogP of 5.98, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 135363882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).