5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

C40H44F3N3O6 — CID 91096062

IUPAC5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C[C@H](N2)C1C(=O)N(Cc1ccccc1CCO)C1CC1
InChIInChI=1S/C40H44F3N3O6/c41-32-16-17-33(42)39(37(32)43)52-20-4-5-25-10-12-27(13-11-25)29-21-30-24-46(35(48)8-3-9-36(49)50)38(34(22-29)44-30)40(51)45(31-14-15-31)23-28-7-2-1-6-26(28)18-19-47/h1-2,6-7,10-13,16-17,22,30-31,34,38,44,47H,3-5,8-9,14-15,18-21,23-24H2,(H,49,50)/t30-,34+,38?/m1/s1
InChIKeyTZVMCRKHQZXPQM-VAUSXIPLSA-N
MW719.80 g/mol
LogP5.42
Rot. Bonds16

About 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid

5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (PubChem CID 91096062) has the molecular formula C40H44F3N3O6 and a molecular weight of 719.80 g/mol. Its IUPAC name is 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
PubChem CID91096062
Molecular FormulaC40H44F3N3O6
Molecular Weight719.80 g/mol
Exact Mass719.32
IUPAC Name5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C[C@H](N2)C1C(=O)N(Cc1ccccc1CCO)C1CC1
InChIInChI=1S/C40H44F3N3O6/c41-32-16-17-33(42)39(37(32)43)52-20-4-5-25-10-12-27(13-11-25)29-21-30-24-46(35(48)8-3-9-36(49)50)38(34(22-29)44-30)40(51)45(31-14-15-31)23-28-7-2-1-6-26(28)18-19-47/h1-2,6-7,10-13,16-17,22,30-31,34,38,44,47H,3-5,8-9,14-15,18-21,23-24H2,(H,49,50)/t30-,34+,38?/m1/s1
InChIKeyTZVMCRKHQZXPQM-VAUSXIPLSA-N
XLogP5.42
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 55.42
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid (CID 91096062) is 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1C[C@H]2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C[C@H](N2)C1C(=O)N(Cc1ccccc1CCO)C1CC1.
What is the InChIKey of 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
The InChIKey is TZVMCRKHQZXPQM-VAUSXIPLSA-N. The full InChI is InChI=1S/C40H44F3N3O6/c41-32-16-17-33(42)39(37(32)43)52-20-4-5-25-10-12-27(13-11-25)29-21-30-24-46(35(48)8-3-9-36(49)50)38(34(22-29)44-30)40(51)45(31-14-15-31)23-28-7-2-1-6-26(28)18-19-47/h1-2,6-7,10-13,16-17,22,30-31,34,38,44,47H,3-5,8-9,14-15,18-21,23-24H2,(H,49,50)/t30-,34+,38?/m1/s1.
What are the key properties of 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid?
5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid has a molecular weight of 719.80 g/mol, XLogP of 5.42, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-4-[cyclopropyl-[[2-(2-hydroxyethyl)phenyl]methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 91096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).