methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate

C40H42BrF4N3O5 — CID 90844657

IUPACmethyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C40H42BrF4N3O5/c1-52-37(50)9-3-8-36(49)47-23-30-21-32(27-12-10-25(11-13-27)6-4-18-53-35-20-29(42)14-17-33(35)41)38(34(24-47)46-30)39(51)48(31-15-16-31)22-26-5-2-7-28(19-26)40(43,44)45/h2,5,7,10-14,17,19-20,30-31,34,46H,3-4,6,8-9,15-16,18,21-24H2,1H3/t30-,34-/m1/s1
InChIKeyHFDYDKBNOOSORM-KAODMTDESA-N
MW800.69 g/mol
LogP7.48
Rot. Bonds14

About methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate

methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate (PubChem CID 90844657) has the molecular formula C40H42BrF4N3O5 and a molecular weight of 800.69 g/mol. Its IUPAC name is methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
PubChem CID90844657
Molecular FormulaC40H42BrF4N3O5
Molecular Weight800.69 g/mol
Exact Mass799.22
IUPAC Namemethyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C40H42BrF4N3O5/c1-52-37(50)9-3-8-36(49)47-23-30-21-32(27-12-10-25(11-13-27)6-4-18-53-35-20-29(42)14-17-33(35)41)38(34(24-47)46-30)39(51)48(31-15-16-31)22-26-5-2-7-28(19-26)40(43,44)45/h2,5,7,10-14,17,19-20,30-31,34,46H,3-4,6,8-9,15-16,18,21-24H2,1H3/t30-,34-/m1/s1
InChIKeyHFDYDKBNOOSORM-KAODMTDESA-N
XLogP7.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.69
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate with MolForge

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Related Compounds

methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
CID 91061331
5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid
CID 90842299
3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 142670116
5-[7-[4-[2-(2-bromo-5-fluorophenoxy)ethyl]phenyl]-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69302995
(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 91010914
5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 87773608
(3R)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid
CID 90971746
(3R)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 91415111
(1R,5S)-N-cyclopropyl-3-[(4R)-4-hydroxypyrrolidine-2-carbonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 87393126
5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[1-[2-(2-chlorophenyl)ethyl]cyclopropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69304788
(1R,5S)-3-(5-amino-5-oxopentanoyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91092211
5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2-hydroxy-3-oxopentanoic acid
CID 90949103

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate (CID 90844657) is methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]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-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)[C@@H](C1)N2.
What is the InChIKey of methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
The InChIKey is HFDYDKBNOOSORM-KAODMTDESA-N. The full InChI is InChI=1S/C40H42BrF4N3O5/c1-52-37(50)9-3-8-36(49)47-23-30-21-32(27-12-10-25(11-13-27)6-4-18-53-35-20-29(42)14-17-33(35)41)38(34(24-47)46-30)39(51)48(31-15-16-31)22-26-5-2-7-28(19-26)40(43,44)45/h2,5,7,10-14,17,19-20,30-31,34,46H,3-4,6,8-9,15-16,18,21-24H2,1H3/t30-,34-/m1/s1.
What are the key properties of methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate?
methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate has a molecular weight of 800.69 g/mol, XLogP of 7.48, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate is sourced from PubChem (CID 90844657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).