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

C39H42BrClFN3O5 — CID 69304788

IUPAC5-[(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
SMILESO=C(O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)NC3(CCc4ccccc4Cl)CC3)[C@@H](C1)N2
InChIInChI=1S/C39H42BrClFN3O5/c40-31-15-14-28(42)21-34(31)50-20-4-5-25-10-12-26(13-11-25)30-22-29-23-45(35(46)8-3-9-36(47)48)24-33(43-29)37(30)38(49)44-39(18-19-39)17-16-27-6-1-2-7-32(27)41/h1-2,6-7,10-15,21,29,33,43H,3-5,8-9,16-20,22-24H2,(H,44,49)(H,47,48)/t29-,33-/m1/s1
InChIKeyOFEBCIGKEJHJET-CYTLCNBWSA-N
MW767.14 g/mol
LogP7.12
Rot. Bonds15

About 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

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 (PubChem CID 69304788) has the molecular formula C39H42BrClFN3O5 and a molecular weight of 767.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID69304788
Molecular FormulaC39H42BrClFN3O5
Molecular Weight767.14 g/mol
Exact Mass765.20
IUPAC Name5-[(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
SMILESO=C(O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)NC3(CCc4ccccc4Cl)CC3)[C@@H](C1)N2
InChIInChI=1S/C39H42BrClFN3O5/c40-31-15-14-28(42)21-34(31)50-20-4-5-25-10-12-26(13-11-25)30-22-29-23-45(35(46)8-3-9-36(47)48)24-33(43-29)37(30)38(49)44-39(18-19-39)17-16-27-6-1-2-7-32(27)41/h1-2,6-7,10-15,21,29,33,43H,3-5,8-9,16-20,22-24H2,(H,44,49)(H,47,48)/t29-,33-/m1/s1
InChIKeyOFEBCIGKEJHJET-CYTLCNBWSA-N
XLogP7.12
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.14
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4cc(F)ccc4Br)cc3)=C(C(=O)NC3(CCc4ccccc4Cl)CC3)[C@@H](C1)N2.
What is the InChIKey of 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?
The InChIKey is OFEBCIGKEJHJET-CYTLCNBWSA-N. The full InChI is InChI=1S/C39H42BrClFN3O5/c40-31-15-14-28(42)21-34(31)50-20-4-5-25-10-12-26(13-11-25)30-22-29-23-45(35(46)8-3-9-36(47)48)24-33(43-29)37(30)38(49)44-39(18-19-39)17-16-27-6-1-2-7-32(27)41/h1-2,6-7,10-15,21,29,33,43H,3-5,8-9,16-20,22-24H2,(H,44,49)(H,47,48)/t29-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 767.14 g/mol, XLogP of 7.12, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69304788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).