(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

C40H44F3N3O8 — CID 69301456

IUPAC(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
SMILESCOc1ccc(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)cc1
InChIInChI=1S/C40H44F3N3O8/c1-52-29-10-12-30(13-11-29)53-18-16-46(27-8-9-27)40(51)37-31(19-26-22-45(23-34(37)44-26)35(48)20-28(47)21-36(49)50)25-6-4-24(5-7-25)3-2-17-54-39-33(42)15-14-32(41)38(39)43/h4-7,10-15,26-28,34,44,47H,2-3,8-9,16-23H2,1H3,(H,49,50)/t26-,28-,34-/m1/s1
InChIKeyLCKMSPPIICXKJQ-ASMXTFINSA-N
MW751.80 g/mol
LogP4.75
Rot. Bonds17

About (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

(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 (PubChem CID 69301456) has the molecular formula C40H44F3N3O8 and a molecular weight of 751.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69301456
Molecular FormulaC40H44F3N3O8
Molecular Weight751.80 g/mol
Exact Mass751.31
IUPAC Name(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
SMILESCOc1ccc(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)cc1
InChIInChI=1S/C40H44F3N3O8/c1-52-29-10-12-30(13-11-29)53-18-16-46(27-8-9-27)40(51)37-31(19-26-22-45(23-34(37)44-26)35(48)20-28(47)21-36(49)50)25-6-4-24(5-7-25)3-2-17-54-39-33(42)15-14-32(41)38(39)43/h4-7,10-15,26-28,34,44,47H,2-3,8-9,16-23H2,1H3,(H,49,50)/t26-,28-,34-/m1/s1
InChIKeyLCKMSPPIICXKJQ-ASMXTFINSA-N
XLogP4.75
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.80
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(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
(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
(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
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-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 91144181
(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
methyl 5-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoate
CID 91061331
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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(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)cc1.
What is the InChIKey of (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?
The InChIKey is LCKMSPPIICXKJQ-ASMXTFINSA-N. The full InChI is InChI=1S/C40H44F3N3O8/c1-52-29-10-12-30(13-11-29)53-18-16-46(27-8-9-27)40(51)37-31(19-26-22-45(23-34(37)44-26)35(48)20-28(47)21-36(49)50)25-6-4-24(5-7-25)3-2-17-54-39-33(42)15-14-32(41)38(39)43/h4-7,10-15,26-28,34,44,47H,2-3,8-9,16-23H2,1H3,(H,49,50)/t26-,28-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 751.80 g/mol, XLogP of 4.75, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69301456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).