(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

C39H41ClF3N3O6 — CID 69304561

IUPAC(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
SMILESO=C(O)C[C@@H](O)CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)NC3(CCc4ccccc4Cl)CC3)[C@@H](C1)N2
InChIInChI=1S/C39H41ClF3N3O6/c40-29-6-2-1-5-25(29)13-14-39(15-16-39)45-38(51)35-28(18-26-21-46(22-32(35)44-26)33(48)19-27(47)20-34(49)50)24-9-7-23(8-10-24)4-3-17-52-37-31(42)12-11-30(41)36(37)43/h1-2,5-12,26-27,32,44,47H,3-4,13-22H2,(H,45,51)(H,49,50)/t26-,27+,32-/m1/s1
InChIKeyKVXQOUWQSMIZRC-BZNBAONSSA-N
MW740.22 g/mol
LogP5.60
Rot. Bonds15

About (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

(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 (PubChem CID 69304561) has the molecular formula C39H41ClF3N3O6 and a molecular weight of 740.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69304561
Molecular FormulaC39H41ClF3N3O6
Molecular Weight740.22 g/mol
Exact Mass739.26
IUPAC Name(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
SMILESO=C(O)C[C@@H](O)CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)NC3(CCc4ccccc4Cl)CC3)[C@@H](C1)N2
InChIInChI=1S/C39H41ClF3N3O6/c40-29-6-2-1-5-25(29)13-14-39(15-16-39)45-38(51)35-28(18-26-21-46(22-32(35)44-26)33(48)19-27(47)20-34(49)50)24-9-7-23(8-10-24)4-3-17-52-37-31(42)12-11-30(41)36(37)43/h1-2,5-12,26-27,32,44,47H,3-4,13-22H2,(H,45,51)(H,49,50)/t26-,27+,32-/m1/s1
InChIKeyKVXQOUWQSMIZRC-BZNBAONSSA-N
XLogP5.60
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.22
LogP ≤ 55.60
H-Bond Donors ≤ 54
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'}

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Related Compounds

(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-[(1R,5S)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[[1-[2-(2-chlorophenyl)ethyl]cyclopropyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69304788
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
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
(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
(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
(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-(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)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 91415111
3-(5-oxo-5-piperazin-1-ylpentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69302040
(1R,5S)-3-(5-morpholin-4-yl-5-oxopentanoyl)-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69302280

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C[C@@H](O)CC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)NC3(CCc4ccccc4Cl)CC3)[C@@H](C1)N2.
What is the InChIKey of (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?
The InChIKey is KVXQOUWQSMIZRC-BZNBAONSSA-N. The full InChI is InChI=1S/C39H41ClF3N3O6/c40-29-6-2-1-5-25(29)13-14-39(15-16-39)45-38(51)35-28(18-26-21-46(22-32(35)44-26)33(48)19-27(47)20-34(49)50)24-9-7-23(8-10-24)4-3-17-52-37-31(42)12-11-30(41)36(37)43/h1-2,5-12,26-27,32,44,47H,3-4,13-22H2,(H,45,51)(H,49,50)/t26-,27+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 740.22 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69304561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).