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

C40H44F3N3O7 — CID 69302984

IUPAC(3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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
SMILESCc1cccc(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)c1
InChIInChI=1S/C40H44F3N3O7/c1-24-4-2-6-30(18-24)52-17-15-46(28-11-12-28)40(51)37-31(19-27-22-45(23-34(37)44-27)35(48)20-29(47)21-36(49)50)26-9-7-25(8-10-26)5-3-16-53-39-33(42)14-13-32(41)38(39)43/h2,4,6-10,13-14,18,27-29,34,44,47H,3,5,11-12,15-17,19-23H2,1H3,(H,49,50)/t27-,29-,34-/m1/s1
InChIKeyRXTJFJCZNZXJDY-DBLDZIMNSA-N
MW735.80 g/mol
LogP5.05
Rot. Bonds16

About (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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-methylphenoxy)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 69302984) has the molecular formula C40H44F3N3O7 and a molecular weight of 735.80 g/mol. Its IUPAC name is (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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-methylphenoxy)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 CID69302984
Molecular FormulaC40H44F3N3O7
Molecular Weight735.80 g/mol
Exact Mass735.31
IUPAC Name(3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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
SMILESCc1cccc(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)c1
InChIInChI=1S/C40H44F3N3O7/c1-24-4-2-6-30(18-24)52-17-15-46(28-11-12-28)40(51)37-31(19-27-22-45(23-34(37)44-27)35(48)20-29(47)21-36(49)50)26-9-7-25(8-10-26)5-3-16-53-39-33(42)14-13-32(41)38(39)43/h2,4,6-10,13-14,18,27-29,34,44,47H,3,5,11-12,15-17,19-23H2,1H3,(H,49,50)/t27-,29-,34-/m1/s1
InChIKeyRXTJFJCZNZXJDY-DBLDZIMNSA-N
XLogP5.05
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.80
LogP ≤ 55.05
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-methylphenoxy)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

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Related Compounds

(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
(3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(4-methoxyphenoxy)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 69301456
(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
(3S)-5-[(1R,5S)-6-[cyclopropyl-[(3,5-dimethoxyphenyl)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 69301476
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
[(3R)-5-[(1S,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)ethyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3-carbonyl]pyrrolidin-3-yl] formate
CID 87393248
(2S,3S)-4-[(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]-2,3-dihydroxy-4-oxobutanoic acid
CID 91034208
(3S)-5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 91010914
5-[6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69304562
(3S)-5-[(1R,5S)-6-[[1-[2-(2-chlorophenyl)ethyl]cyclopropyl]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 69304561
(1R,5S)-3-(3-aminopropanoyl)-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91526119
(1R,5S)-3-acetyl-N-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 10100911

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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-methylphenoxy)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 69302984) is (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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-methylphenoxy)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-methylphenoxy)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 Cc1cccc(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)c1.
What is the InChIKey of (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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 RXTJFJCZNZXJDY-DBLDZIMNSA-N. The full InChI is InChI=1S/C40H44F3N3O7/c1-24-4-2-6-30(18-24)52-17-15-46(28-11-12-28)40(51)37-31(19-27-22-45(23-34(37)44-27)35(48)20-29(47)21-36(49)50)26-9-7-25(8-10-26)5-3-16-53-39-33(42)14-13-32(41)38(39)43/h2,4,6-10,13-14,18,27-29,34,44,47H,3,5,11-12,15-17,19-23H2,1H3,(H,49,50)/t27-,29-,34-/m1/s1.
What are the key properties of (3R)-5-[(1R,5S)-6-[cyclopropyl-[2-(3-methylphenoxy)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-methylphenoxy)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 735.80 g/mol, XLogP of 5.05, 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-methylphenoxy)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 69302984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).