(3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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

C39H42F3N3O6 — CID 69302021

IUPAC(3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]1N2)C1CC1
InChIInChI=1S/C39H42F3N3O6/c1-23-5-2-3-7-26(23)20-45(28-12-13-28)39(50)36-30(17-27-21-44(22-33(36)43-27)34(47)18-29(46)19-35(48)49)25-10-8-24(9-11-25)6-4-16-51-38-32(41)15-14-31(40)37(38)42/h2-3,5,7-11,14-15,27-29,33,43,46H,4,6,12-13,16-22H2,1H3,(H,48,49)/t27-,29-,33-/m1/s1
InChIKeyCNZCBRPUXGRWJR-FTYVOZKESA-N
MW705.77 g/mol
LogP5.17
Rot. Bonds14

About (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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

(3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 69302021) has the molecular formula C39H42F3N3O6 and a molecular weight of 705.77 g/mol. Its IUPAC name is (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 Name(3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 CID69302021
Molecular FormulaC39H42F3N3O6
Molecular Weight705.77 g/mol
Exact Mass705.30
IUPAC Name(3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]1N2)C1CC1
InChIInChI=1S/C39H42F3N3O6/c1-23-5-2-3-7-26(23)20-45(28-12-13-28)39(50)36-30(17-27-21-44(22-33(36)43-27)34(47)18-29(46)19-35(48)49)25-10-8-24(9-11-25)6-4-16-51-38-32(41)15-14-31(40)37(38)42/h2-3,5,7-11,14-15,27-29,33,43,46H,4,6,12-13,16-22H2,1H3,(H,48,49)/t27-,29-,33-/m1/s1
InChIKeyCNZCBRPUXGRWJR-FTYVOZKESA-N
XLogP5.17
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 55.17
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 (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 69302021) is (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 Cc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]1N2)C1CC1.
What is the InChIKey of (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 CNZCBRPUXGRWJR-FTYVOZKESA-N. The full InChI is InChI=1S/C39H42F3N3O6/c1-23-5-2-3-7-26(23)20-45(28-12-13-28)39(50)36-30(17-27-21-44(22-33(36)43-27)34(47)18-29(46)19-35(48)49)25-10-8-24(9-11-25)6-4-16-51-38-32(41)15-14-31(40)37(38)42/h2-3,5,7-11,14-15,27-29,33,43,46H,4,6,12-13,16-22H2,1H3,(H,48,49)/t27-,29-,33-/m1/s1.
What are the key properties of (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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?
(3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 705.77 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)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 69302021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).