N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide

C34H43FN2O7S — CID 16667059

IUPACN-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C34H43FN2O7S/c1-45(43,44)36-21-3-2-4-24-7-15-29(16-8-24)37-32(27-9-5-25(6-10-27)19-20-34(42,22-38)23-39)30(33(37)41)17-18-31(40)26-11-13-28(35)14-12-26/h5-16,30-32,36,38-40,42H,2-4,17-23H2,1H3/t30-,31+,32-/m1/s1
InChIKeyOXCAXCWIXQVVTD-YKILCQELSA-N
MW642.79 g/mol
LogP3.56
Rot. Bonds17

About N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide

N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide (PubChem CID 16667059) has the molecular formula C34H43FN2O7S and a molecular weight of 642.79 g/mol. Its IUPAC name is N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
PubChem CID16667059
Molecular FormulaC34H43FN2O7S
Molecular Weight642.79 g/mol
Exact Mass642.28
IUPAC NameN-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C34H43FN2O7S/c1-45(43,44)36-21-3-2-4-24-7-15-29(16-8-24)37-32(27-9-5-25(6-10-27)19-20-34(42,22-38)23-39)30(33(37)41)17-18-31(40)26-11-13-28(35)14-12-26/h5-16,30-32,36,38-40,42H,2-4,17-23H2,1H3/t30-,31+,32-/m1/s1
InChIKeyOXCAXCWIXQVVTD-YKILCQELSA-N
XLogP3.56
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.79
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide (CID 16667059) is N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide is CS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1.
What is the InChIKey of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
The InChIKey is OXCAXCWIXQVVTD-YKILCQELSA-N. The full InChI is InChI=1S/C34H43FN2O7S/c1-45(43,44)36-21-3-2-4-24-7-15-29(16-8-24)37-32(27-9-5-25(6-10-27)19-20-34(42,22-38)23-39)30(33(37)41)17-18-31(40)26-11-13-28(35)14-12-26/h5-16,30-32,36,38-40,42H,2-4,17-23H2,1H3/t30-,31+,32-/m1/s1.
What are the key properties of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide has a molecular weight of 642.79 g/mol, XLogP of 3.56, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide is sourced from PubChem (CID 16667059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).