(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

C41H45BrFN3O7 — CID 90971746

IUPAC(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
SMILESCc1ccc(CCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)C[C@@H]3CN(C(=O)C[C@H](CC(=O)O)OC=O)C[C@H]2N3)C2CC2)cc1
InChIInChI=1S/C41H45BrFN3O7/c1-26-4-6-28(7-5-26)16-17-46(32-13-14-32)41(51)40-34(20-31-23-45(24-36(40)44-31)38(48)21-33(53-25-47)22-39(49)50)29-10-8-27(9-11-29)3-2-18-52-37-19-30(43)12-15-35(37)42/h4-12,15,19,25,31-33,36,44H,2-3,13-14,16-18,20-24H2,1H3,(H,49,50)/t31-,33-,36-/m1/s1
InChIKeyLLFGZLXGAQQEBR-YCOLFDFNSA-N
MW790.73 g/mol
LogP5.87
Rot. Bonds17

About (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

(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 (PubChem CID 90971746) has the molecular formula C41H45BrFN3O7 and a molecular weight of 790.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90971746
Molecular FormulaC41H45BrFN3O7
Molecular Weight790.73 g/mol
Exact Mass789.24
IUPAC Name(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
SMILESCc1ccc(CCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)C[C@@H]3CN(C(=O)C[C@H](CC(=O)O)OC=O)C[C@H]2N3)C2CC2)cc1
InChIInChI=1S/C41H45BrFN3O7/c1-26-4-6-28(7-5-26)16-17-46(32-13-14-32)41(51)40-34(20-31-23-45(24-36(40)44-31)38(48)21-33(53-25-47)22-39(49)50)29-10-8-27(9-11-29)3-2-18-52-37-19-30(43)12-15-35(37)42/h4-12,15,19,25,31-33,36,44H,2-3,13-14,16-18,20-24H2,1H3,(H,49,50)/t31-,33-,36-/m1/s1
InChIKeyLLFGZLXGAQQEBR-YCOLFDFNSA-N
XLogP5.87
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CCN(C(=O)C2=C(c3ccc(CCCOc4cc(F)ccc4Br)cc3)C[C@@H]3CN(C(=O)C[C@H](CC(=O)O)OC=O)C[C@H]2N3)C2CC2)cc1.
What is the InChIKey of (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?
The InChIKey is LLFGZLXGAQQEBR-YCOLFDFNSA-N. The full InChI is InChI=1S/C41H45BrFN3O7/c1-26-4-6-28(7-5-26)16-17-46(32-13-14-32)41(51)40-34(20-31-23-45(24-36(40)44-31)38(48)21-33(53-25-47)22-39(49)50)29-10-8-27(9-11-29)3-2-18-52-37-19-30(43)12-15-35(37)42/h4-12,15,19,25,31-33,36,44H,2-3,13-14,16-18,20-24H2,1H3,(H,49,50)/t31-,33-,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 790.73 g/mol, XLogP of 5.87, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90971746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).