(3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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

C41H46F3N3O7 — CID 91188055

IUPAC(3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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
SMILESCc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]2N3)C2CC2)cc1C
InChIInChI=1S/C41H46F3N3O7/c1-24-5-12-31(18-25(24)2)53-17-15-47(29-10-11-29)41(52)38-32(19-28-22-46(23-35(38)45-28)36(49)20-30(48)21-37(50)51)27-8-6-26(7-9-27)4-3-16-54-40-34(43)14-13-33(42)39(40)44/h5-9,12-14,18,28-30,35,45,48H,3-4,10-11,15-17,19-23H2,1-2H3,(H,50,51)/t28-,30-,35-/m1/s1
InChIKeyNNKVMOBLCVXBAW-GMBIYBECSA-N
MW749.83 g/mol
LogP5.35
Rot. Bonds16

About (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]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 91188055) has the molecular formula C41H46F3N3O7 and a molecular weight of 749.83 g/mol. Its IUPAC name is (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]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 CID91188055
Molecular FormulaC41H46F3N3O7
Molecular Weight749.83 g/mol
Exact Mass749.33
IUPAC Name(3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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
SMILESCc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]2N3)C2CC2)cc1C
InChIInChI=1S/C41H46F3N3O7/c1-24-5-12-31(18-25(24)2)53-17-15-47(29-10-11-29)41(52)38-32(19-28-22-46(23-35(38)45-28)36(49)20-30(48)21-37(50)51)27-8-6-26(7-9-27)4-3-16-54-40-34(43)14-13-33(42)39(40)44/h5-9,12-14,18,28-30,35,45,48H,3-4,10-11,15-17,19-23H2,1-2H3,(H,50,51)/t28-,30-,35-/m1/s1
InChIKeyNNKVMOBLCVXBAW-GMBIYBECSA-N
XLogP5.35
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.83
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3,4-dimethylphenoxy)ethyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]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 91188055) is (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]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 Cc1ccc(OCCN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)C[C@@H]3CN(C(=O)C[C@@H](O)CC(=O)O)C[C@H]2N3)C2CC2)cc1C.
What is the InChIKey of (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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 NNKVMOBLCVXBAW-GMBIYBECSA-N. The full InChI is InChI=1S/C41H46F3N3O7/c1-24-5-12-31(18-25(24)2)53-17-15-47(29-10-11-29)41(52)38-32(19-28-22-46(23-35(38)45-28)36(49)20-30(48)21-37(50)51)27-8-6-26(7-9-27)4-3-16-54-40-34(43)14-13-33(42)39(40)44/h5-9,12-14,18,28-30,35,45,48H,3-4,10-11,15-17,19-23H2,1-2H3,(H,50,51)/t28-,30-,35-/m1/s1.
What are the key properties of (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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-(3,4-dimethylphenoxy)ethyl]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 749.83 g/mol, XLogP of 5.35, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3,4-dimethylphenoxy)ethyl]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 91188055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).