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

C41H47ClFN3O6 — CID 69302971

IUPAC5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)CCC(C)(C)C(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C41H47ClFN3O6/c1-25-19-33(42)36(20-26(25)2)52-18-17-51-31-13-9-27(10-14-31)32-21-29-23-45(37(47)15-16-41(3,4)40(49)50)24-35(44-29)38(32)39(48)46(30-11-12-30)22-28-7-5-6-8-34(28)43/h5-10,13-14,19-20,29-30,35,44H,11-12,15-18,21-24H2,1-4H3,(H,49,50)/t29-,35-/m1/s1
InChIKeySNLWXQUBECNHNY-BVGRYSDNSA-N
MW732.29 g/mol
LogP6.96
Rot. Bonds14

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

5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 69302971) has the molecular formula C41H47ClFN3O6 and a molecular weight of 732.29 g/mol. Its IUPAC name is 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID69302971
Molecular FormulaC41H47ClFN3O6
Molecular Weight732.29 g/mol
Exact Mass731.31
IUPAC Name5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)CCC(C)(C)C(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C41H47ClFN3O6/c1-25-19-33(42)36(20-26(25)2)52-18-17-51-31-13-9-27(10-14-31)32-21-29-23-45(37(47)15-16-41(3,4)40(49)50)24-35(44-29)38(32)39(48)46(30-11-12-30)22-28-7-5-6-8-34(28)43/h5-10,13-14,19-20,29-30,35,44H,11-12,15-18,21-24H2,1-4H3,(H,49,50)/t29-,35-/m1/s1
InChIKeySNLWXQUBECNHNY-BVGRYSDNSA-N
XLogP6.96
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.29
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid (CID 69302971) is 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)CCC(C)(C)C(=O)O)C[C@@H](C3)N4)cc2)cc1C.
What is the InChIKey of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is SNLWXQUBECNHNY-BVGRYSDNSA-N. The full InChI is InChI=1S/C41H47ClFN3O6/c1-25-19-33(42)36(20-26(25)2)52-18-17-51-31-13-9-27(10-14-31)32-21-29-23-45(37(47)15-16-41(3,4)40(49)50)24-35(44-29)38(32)39(48)46(30-11-12-30)22-28-7-5-6-8-34(28)43/h5-10,13-14,19-20,29-30,35,44H,11-12,15-18,21-24H2,1-4H3,(H,49,50)/t29-,35-/m1/s1.
What are the key properties of 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid?
5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 732.29 g/mol, XLogP of 6.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-fluorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 69302971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).