methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate

C41H46ClF2N3O6 — CID 90843419

IUPACmethyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)=C(C(=O)N(CCc3cccc(F)c3F)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C41H46ClF2N3O6/c1-25-20-33(42)36(21-26(25)2)53-19-18-52-31-14-10-27(11-15-31)32-22-29-23-46(37(48)8-5-9-38(49)51-3)24-35(45-29)39(32)41(50)47(30-12-13-30)17-16-28-6-4-7-34(43)40(28)44/h4,6-7,10-11,14-15,20-21,29-30,35,45H,5,8-9,12-13,16-19,22-24H2,1-3H3/t29-,35-/m1/s1
InChIKeyJFLZQRYGAVCLCO-BVGRYSDNSA-N
MW750.28 g/mol
LogP6.60
Rot. Bonds15

About methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate

methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate (PubChem CID 90843419) has the molecular formula C41H46ClF2N3O6 and a molecular weight of 750.28 g/mol. Its IUPAC name is methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
PubChem CID90843419
Molecular FormulaC41H46ClF2N3O6
Molecular Weight750.28 g/mol
Exact Mass749.30
IUPAC Namemethyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)=C(C(=O)N(CCc3cccc(F)c3F)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C41H46ClF2N3O6/c1-25-20-33(42)36(21-26(25)2)53-19-18-52-31-14-10-27(11-15-31)32-22-29-23-46(37(48)8-5-9-38(49)51-3)24-35(45-29)39(32)41(50)47(30-12-13-30)17-16-28-6-4-7-34(43)40(28)44/h4,6-7,10-11,14-15,20-21,29-30,35,45H,5,8-9,12-13,16-19,22-24H2,1-3H3/t29-,35-/m1/s1
InChIKeyJFLZQRYGAVCLCO-BVGRYSDNSA-N
XLogP6.60
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.28
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate (CID 90843419) is methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)=C(C(=O)N(CCc3cccc(F)c3F)C3CC3)[C@@H](C1)N2.
What is the InChIKey of methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
The InChIKey is JFLZQRYGAVCLCO-BVGRYSDNSA-N. The full InChI is InChI=1S/C41H46ClF2N3O6/c1-25-20-33(42)36(21-26(25)2)53-19-18-52-31-14-10-27(11-15-31)32-22-29-23-46(37(48)8-5-9-38(49)51-3)24-35(45-29)39(32)41(50)47(30-12-13-30)17-16-28-6-4-7-34(43)40(28)44/h4,6-7,10-11,14-15,20-21,29-30,35,45H,5,8-9,12-13,16-19,22-24H2,1-3H3/t29-,35-/m1/s1.
What are the key properties of methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate has a molecular weight of 750.28 g/mol, XLogP of 6.60, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate is sourced from PubChem (CID 90843419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).