2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate

C29H49F2N3O9 — CID 59245603

About 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59245603) has the molecular formula C29H49F2N3O9 and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 59245603
• Molecular Formula: C29H49F2N3O9
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.34
• IUPAC Name: 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCCCCCCCOC(=O)NCC1(C)CCCC(NC(=O)OCC(F)(F)OCCC)C1
• InChI: InChI=1S/C29H49F2N3O9/c1-5-15-43-29(30,31)21-42-27(38)34-23-12-11-13-28(4,19-23)20-33-26(37)41-17-10-8-6-7-9-16-40-25(36)32-14-18-39-24(35)22(2)3/h23H,2,5-21H2,1,3-4H3,(H,32,36)(H,33,37)(H,34,38)
• InChIKey: GPWFGTHKWTUGQA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 59245603) is 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCCCCCCOC(=O)NCC1(C)CCCC(NC(=O)OCC(F)(F)OCCC)C1.

What is the InChIKey of 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is GPWFGTHKWTUGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49F2N3O9/c1-5-15-43-29(30,31)21-42-27(38)34-23-12-11-13-28(4,19-23)20-33-26(37)41-17-10-8-6-7-9-16-40-25(36)32-14-18-39-24(35)22(2)3/h23H,2,5-21H2,1,3-4H3,(H,32,36)(H,33,37)(H,34,38).

What are the key properties of 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 621.72 g/mol, XLogP of 5.20, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59245603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).