ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate

C24H44N4O7 — CID 10529400

About ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate

ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate (PubChem CID 10529400) has the molecular formula C24H44N4O7 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate
• PubChem CID: 10529400
• Molecular Formula: C24H44N4O7
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.32
• IUPAC Name: ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate
• SMILES: CCOC(=O)C(CC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H44N4O7/c1-9-17(19(30)33-10-2)18(29)25-15-13-11-12-14-16-26-20(27-21(31)34-23(3,4)5)28-22(32)35-24(6,7)8/h17H,9-16H2,1-8H3,(H,25,29)(H2,26,27,28,31,32)
• InChIKey: CVQMBXQBXIWXRL-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 144.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate?

The IUPAC name of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate (CID 10529400) is ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate.

What is the SMILES notation for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate?

The canonical SMILES for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate is CCOC(=O)C(CC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate?

The InChIKey is CVQMBXQBXIWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O7/c1-9-17(19(30)33-10-2)18(29)25-15-13-11-12-14-16-26-20(27-21(31)34-23(3,4)5)28-22(32)35-24(6,7)8/h17H,9-16H2,1-8H3,(H,25,29)(H2,26,27,28,31,32).

What are the key properties of ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate?

ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate has a molecular weight of 500.64 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylcarbamoyl]butanoate is sourced from PubChem (CID 10529400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).