5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid

C39H39F6N3O6 — CID 87773608

IUPAC5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESO=C(O)CC(O)CC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)C(C1)N2
InChIInChI=1S/C39H39F6N3O6/c40-30-12-13-31(41)37(36(30)42)54-14-2-4-22-6-8-24(9-7-22)29-16-26-20-47(33(50)17-28(49)18-34(51)52)21-32(46-26)35(29)38(53)48(27-10-11-27)19-23-3-1-5-25(15-23)39(43,44)45/h1,3,5-9,12-13,15,26-28,32,46,49H,2,4,10-11,14,16-21H2,(H,51,52)
InChIKeyBNVDVTOTRFSVEE-UHFFFAOYSA-N
MW759.74 g/mol
LogP5.88
Rot. Bonds14

About 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid

5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (PubChem CID 87773608) has the molecular formula C39H39F6N3O6 and a molecular weight of 759.74 g/mol. Its IUPAC name is 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
PubChem CID87773608
Molecular FormulaC39H39F6N3O6
Molecular Weight759.74 g/mol
Exact Mass759.27
IUPAC Name5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
SMILESO=C(O)CC(O)CC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)C(C1)N2
InChIInChI=1S/C39H39F6N3O6/c40-30-12-13-31(41)37(36(30)42)54-14-2-4-22-6-8-24(9-7-22)29-16-26-20-47(33(50)17-28(49)18-34(51)52)21-32(46-26)35(29)38(53)48(27-10-11-27)19-23-3-1-5-25(15-23)39(43,44)45/h1,3,5-9,12-13,15,26-28,32,46,49H,2,4,10-11,14,16-21H2,(H,51,52)
InChIKeyBNVDVTOTRFSVEE-UHFFFAOYSA-N
XLogP5.88
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.74
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-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 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid (CID 87773608) is 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is O=C(O)CC(O)CC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3)C3CC3)C(C1)N2.
What is the InChIKey of 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
The InChIKey is BNVDVTOTRFSVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F6N3O6/c40-30-12-13-31(41)37(36(30)42)54-14-2-4-22-6-8-24(9-7-22)29-16-26-20-47(33(50)17-28(49)18-34(51)52)21-32(46-26)35(29)38(53)48(27-10-11-27)19-23-3-1-5-25(15-23)39(43,44)45/h1,3,5-9,12-13,15,26-28,32,46,49H,2,4,10-11,14,16-21H2,(H,51,52).
What are the key properties of 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid?
5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid has a molecular weight of 759.74 g/mol, XLogP of 5.88, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 87773608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).