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

C40H45ClFN3O7 — CID 90795213

IUPAC(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C40H45ClFN3O7/c1-24-17-34(41)36(18-25(24)2)52-16-15-51-32-11-5-27(6-12-32)33-19-29-22-44(37(47)20-31(46)21-38(48)49)23-35(43-29)39(33)40(50)45(30-9-10-30)14-13-26-3-7-28(42)8-4-26/h3-8,11-12,17-18,29-31,35,43,46H,9-10,13-16,19-23H2,1-2H3,(H,48,49)/t29-,31-,35-/m1/s1
InChIKeyCGIWALIGSWNKSX-MMAPGKBZSA-N
MW734.26 g/mol
LogP5.34
Rot. Bonds15

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

(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (PubChem CID 90795213) has the molecular formula C40H45ClFN3O7 and a molecular weight of 734.26 g/mol. Its IUPAC name is (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
PubChem CID90795213
Molecular FormulaC40H45ClFN3O7
Molecular Weight734.26 g/mol
Exact Mass733.29
IUPAC Name(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C40H45ClFN3O7/c1-24-17-34(41)36(18-25(24)2)52-16-15-51-32-11-5-27(6-12-32)33-19-29-22-44(37(47)20-31(46)21-38(48)49)23-35(43-29)39(33)40(50)45(30-9-10-30)14-13-26-3-7-28(42)8-4-26/h3-8,11-12,17-18,29-31,35,43,46H,9-10,13-16,19-23H2,1-2H3,(H,48,49)/t29-,31-,35-/m1/s1
InChIKeyCGIWALIGSWNKSX-MMAPGKBZSA-N
XLogP5.34
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.26
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (CID 90795213) is (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@H](C3)N4)cc2)cc1C.
What is the InChIKey of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The InChIKey is CGIWALIGSWNKSX-MMAPGKBZSA-N. The full InChI is InChI=1S/C40H45ClFN3O7/c1-24-17-34(41)36(18-25(24)2)52-16-15-51-32-11-5-27(6-12-32)33-19-29-22-44(37(47)20-31(46)21-38(48)49)23-35(43-29)39(33)40(50)45(30-9-10-30)14-13-26-3-7-28(42)8-4-26/h3-8,11-12,17-18,29-31,35,43,46H,9-10,13-16,19-23H2,1-2H3,(H,48,49)/t29-,31-,35-/m1/s1.
What are the key properties of (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid has a molecular weight of 734.26 g/mol, XLogP of 5.34, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 90795213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).