(3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one

C32H36FNO6 — CID 68657948

IUPAC(3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one
SMILESO=C(CC[C@@H]1C(=O)N(c2ccc(CCCO)cc2)[C@@H]1c1ccc(CCC(O)(CO)CO)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36FNO6/c33-26-11-9-24(10-12-26)29(38)16-15-28-30(25-7-3-23(4-8-25)17-18-32(40,20-36)21-37)34(31(28)39)27-13-5-22(6-14-27)2-1-19-35/h3-14,28,30,35-37,40H,1-2,15-21H2/t28-,30+/m0/s1
InChIKeyAEXTUXICXYVXCU-MFMCTBQISA-N
MW549.64 g/mol
LogP3.77
Rot. Bonds14

About (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one

(3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one (PubChem CID 68657948) has the molecular formula C32H36FNO6 and a molecular weight of 549.64 g/mol. Its IUPAC name is (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one
PubChem CID68657948
Molecular FormulaC32H36FNO6
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name(3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one
SMILESO=C(CC[C@@H]1C(=O)N(c2ccc(CCCO)cc2)[C@@H]1c1ccc(CCC(O)(CO)CO)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H36FNO6/c33-26-11-9-24(10-12-26)29(38)16-15-28-30(25-7-3-23(4-8-25)17-18-32(40,20-36)21-37)34(31(28)39)27-13-5-22(6-14-27)2-1-19-35/h3-14,28,30,35-37,40H,1-2,15-21H2/t28-,30+/m0/s1
InChIKeyAEXTUXICXYVXCU-MFMCTBQISA-N
XLogP3.77
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.64
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one?
The IUPAC name of (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one (CID 68657948) is (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one is O=C(CC[C@@H]1C(=O)N(c2ccc(CCCO)cc2)[C@@H]1c1ccc(CCC(O)(CO)CO)cc1)c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one?
The InChIKey is AEXTUXICXYVXCU-MFMCTBQISA-N. The full InChI is InChI=1S/C32H36FNO6/c33-26-11-9-24(10-12-26)29(38)16-15-28-30(25-7-3-23(4-8-25)17-18-32(40,20-36)21-37)34(31(28)39)27-13-5-22(6-14-27)2-1-19-35/h3-14,28,30,35-37,40H,1-2,15-21H2/t28-,30+/m0/s1.
What are the key properties of (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one?
(3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one has a molecular weight of 549.64 g/mol, XLogP of 3.77, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[3-(4-fluorophenyl)-3-oxopropyl]-1-[4-(3-hydroxypropyl)phenyl]azetidin-2-one is sourced from PubChem (CID 68657948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).