ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate

C24H44N4O9 — CID 10649945

About ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate

ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate (PubChem CID 10649945) has the molecular formula C24H44N4O9 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate
• PubChem CID: 10649945
• Molecular Formula: C24H44N4O9
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.31
• IUPAC Name: ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate
• SMILES: CCOC(=O)C(OC)(OC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H44N4O9/c1-10-35-18(30)24(33-8,34-9)17(29)25-15-13-11-12-14-16-26-19(27-20(31)36-22(2,3)4)28-21(32)37-23(5,6)7/h10-16H2,1-9H3,(H,25,29)(H2,26,27,28,31,32)
• InChIKey: DBQHENDEHBWHSW-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 162.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate?

The IUPAC name of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate (CID 10649945) is ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate?

The canonical SMILES for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate is CCOC(=O)C(OC)(OC)C(=O)NCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate?

The InChIKey is DBQHENDEHBWHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N4O9/c1-10-35-18(30)24(33-8,34-9)17(29)25-15-13-11-12-14-16-26-19(27-20(31)36-22(2,3)4)28-21(32)37-23(5,6)7/h10-16H2,1-9H3,(H,25,29)(H2,26,27,28,31,32).

What are the key properties of ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate?

ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate has a molecular weight of 532.64 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2,2-dimethoxy-3-oxopropanoate is sourced from PubChem (CID 10649945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).