bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

C47H60ClF2N5O16 — CID 89046268

About bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (PubChem CID 89046268) has the molecular formula C47H60ClF2N5O16 and a molecular weight of 1024.46 g/mol. Its IUPAC name is bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

Molecular Properties

• Compound Name: bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• PubChem CID: 89046268
• Molecular Formula: C47H60ClF2N5O16
• Molecular Weight: 1024.46 g/mol
• Exact Mass: 1023.37
• IUPAC Name: bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
• SMILES: COCCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCON(O)O)CC2N3C(=O)OCCOCCON(O)O)C2CC2)c1C
• InChI: InChI=1S/C47H60ClF2N5O16/c1-31-34(6-3-7-41(31)66-22-17-63-2)28-52(35-12-13-35)45(56)42-37(33-10-8-32(9-11-33)5-4-16-67-44-39(50)15-14-38(49)43(44)48)27-36-29-51(46(57)68-23-18-64-20-25-70-54(59)60)30-40(42)53(36)47(58)69-24-19-65-21-26-71-55(61)62/h3,6-11,14-15,35-36,40,59-62H,4-5,12-13,16-30H2,1-2H3
• InChIKey: XODJDRARJJQRGQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 231.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.46
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The IUPAC name of bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate (CID 89046268) is bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate.

What is the SMILES notation for bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The canonical SMILES for bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is COCCOc1cccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CN(C(=O)OCCOCCON(O)O)CC2N3C(=O)OCCOCCON(O)O)C2CC2)c1C.

What is the InChIKey of bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

The InChIKey is XODJDRARJJQRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60ClF2N5O16/c1-31-34(6-3-7-41(31)66-22-17-63-2)28-52(35-12-13-35)45(56)42-37(33-10-8-32(9-11-33)5-4-16-67-44-39(50)15-14-38(49)43(44)48)27-36-29-51(46(57)68-23-18-64-20-25-70-54(59)60)30-40(42)53(36)47(58)69-24-19-65-21-26-71-55(61)62/h3,6-11,14-15,35-36,40,59-62H,4-5,12-13,16-30H2,1-2H3.

What are the key properties of bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate?

bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate has a molecular weight of 1024.46 g/mol, XLogP of 6.00, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[2-(dihydroxyamino)oxyethoxy]ethyl] 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(2-methoxyethoxy)-2-methylphenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate is sourced from PubChem (CID 89046268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).