(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

C40H44F3N3O8 — CID 69301476

IUPAC(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
SMILESCOc1cc(CN(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)cc(OC)c1
InChIInChI=1S/C40H44F3N3O8/c1-52-29-14-24(15-30(19-29)53-2)20-46(27-9-10-27)40(51)37-31(16-26-21-45(22-34(37)44-26)35(48)17-28(47)18-36(49)50)25-7-5-23(6-8-25)4-3-13-54-39-33(42)12-11-32(41)38(39)43/h5-8,11-12,14-15,19,26-28,34,44,47H,3-4,9-10,13,16-18,20-22H2,1-2H3,(H,49,50)/t26-,28+,34-/m1/s1
InChIKeyFAYFTMVRYZYTKE-DZLLRAINSA-N
MW751.80 g/mol
LogP4.88
Rot. Bonds16

About (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

(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 (PubChem CID 69301476) has the molecular formula C40H44F3N3O8 and a molecular weight of 751.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69301476
Molecular FormulaC40H44F3N3O8
Molecular Weight751.80 g/mol
Exact Mass751.31
IUPAC Name(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
SMILESCOc1cc(CN(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)cc(OC)c1
InChIInChI=1S/C40H44F3N3O8/c1-52-29-14-24(15-30(19-29)53-2)20-46(27-9-10-27)40(51)37-31(16-26-21-45(22-34(37)44-26)35(48)17-28(47)18-36(49)50)25-7-5-23(6-8-25)4-3-13-54-39-33(42)12-11-32(41)38(39)43/h5-8,11-12,14-15,19,26-28,34,44,47H,3-4,9-10,13,16-18,20-22H2,1-2H3,(H,49,50)/t26-,28+,34-/m1/s1
InChIKeyFAYFTMVRYZYTKE-DZLLRAINSA-N
XLogP4.88
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.80
LogP ≤ 54.88
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CN(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)cc(OC)c1.
What is the InChIKey of (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?
The InChIKey is FAYFTMVRYZYTKE-DZLLRAINSA-N. The full InChI is InChI=1S/C40H44F3N3O8/c1-52-29-14-24(15-30(19-29)53-2)20-46(27-9-10-27)40(51)37-31(16-26-21-45(22-34(37)44-26)35(48)17-28(47)18-36(49)50)25-7-5-23(6-8-25)4-3-13-54-39-33(42)12-11-32(41)38(39)43/h5-8,11-12,14-15,19,26-28,34,44,47H,3-4,9-10,13,16-18,20-22H2,1-2H3,(H,49,50)/t26-,28+,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 751.80 g/mol, XLogP of 4.88, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69301476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).