(3S)-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]-3-formyloxy-5-oxopentanoic acid

C40H43ClFN3O8 — CID 90793950

IUPAC(3S)-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]-3-formyloxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)C[C@@H](CC(=O)O)OC=O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C40H43ClFN3O8/c1-24-15-33(41)36(16-25(24)2)52-14-13-51-30-11-7-26(8-12-30)32-17-28-21-44(37(47)18-31(53-23-46)19-38(48)49)22-35(43-28)39(32)40(50)45(29-9-10-29)20-27-5-3-4-6-34(27)42/h3-8,11-12,15-16,23,28-29,31,35,43H,9-10,13-14,17-22H2,1-2H3,(H,48,49)/t28-,31+,35-/m1/s1
InChIKeyIZYBJBDUPBJJQR-APGOCNHWSA-N
MW748.25 g/mol
LogP5.48
Rot. Bonds16

About (3S)-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]-3-formyloxy-5-oxopentanoic acid

(3S)-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]-3-formyloxy-5-oxopentanoic acid (PubChem CID 90793950) has the molecular formula C40H43ClFN3O8 and a molecular weight of 748.25 g/mol. Its IUPAC name is (3S)-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]-3-formyloxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-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]-3-formyloxy-5-oxopentanoic acid
PubChem CID90793950
Molecular FormulaC40H43ClFN3O8
Molecular Weight748.25 g/mol
Exact Mass747.27
IUPAC Name(3S)-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]-3-formyloxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)C[C@@H](CC(=O)O)OC=O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C40H43ClFN3O8/c1-24-15-33(41)36(16-25(24)2)52-14-13-51-30-11-7-26(8-12-30)32-17-28-21-44(37(47)18-31(53-23-46)19-38(48)49)22-35(43-28)39(32)40(50)45(29-9-10-29)20-27-5-3-4-6-34(27)42/h3-8,11-12,15-16,23,28-29,31,35,43H,9-10,13-14,17-22H2,1-2H3,(H,48,49)/t28-,31+,35-/m1/s1
InChIKeyIZYBJBDUPBJJQR-APGOCNHWSA-N
XLogP5.48
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.25
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-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]-3-formyloxy-5-oxopentanoic acid?
The IUPAC name of (3S)-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]-3-formyloxy-5-oxopentanoic acid (CID 90793950) is (3S)-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]-3-formyloxy-5-oxopentanoic acid.
What is the SMILES notation for (3S)-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]-3-formyloxy-5-oxopentanoic acid?
The canonical SMILES for (3S)-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]-3-formyloxy-5-oxopentanoic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)C[C@@H](CC(=O)O)OC=O)C[C@@H](C3)N4)cc2)cc1C.
What is the InChIKey of (3S)-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]-3-formyloxy-5-oxopentanoic acid?
The InChIKey is IZYBJBDUPBJJQR-APGOCNHWSA-N. The full InChI is InChI=1S/C40H43ClFN3O8/c1-24-15-33(41)36(16-25(24)2)52-14-13-51-30-11-7-26(8-12-30)32-17-28-21-44(37(47)18-31(53-23-46)19-38(48)49)22-35(43-28)39(32)40(50)45(29-9-10-29)20-27-5-3-4-6-34(27)42/h3-8,11-12,15-16,23,28-29,31,35,43H,9-10,13-14,17-22H2,1-2H3,(H,48,49)/t28-,31+,35-/m1/s1.
What are the key properties of (3S)-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]-3-formyloxy-5-oxopentanoic acid?
(3S)-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]-3-formyloxy-5-oxopentanoic acid has a molecular weight of 748.25 g/mol, XLogP of 5.48, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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]-3-formyloxy-5-oxopentanoic acid is sourced from PubChem (CID 90793950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).