N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide

C36H47FN2O7S — CID 16667060

IUPACN-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C36H47FN2O7S/c1-47(45,46)38-23-5-3-2-4-6-26-9-17-31(18-10-26)39-34(29-11-7-27(8-12-29)21-22-36(44,24-40)25-41)32(35(39)43)19-20-33(42)28-13-15-30(37)16-14-28/h7-18,32-34,38,40-42,44H,2-6,19-25H2,1H3/t32-,33+,34-/m1/s1
InChIKeyUJWNTANSBODHJG-OUYGKKDFSA-N
MW670.84 g/mol
LogP4.34
Rot. Bonds19

About N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide

N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide (PubChem CID 16667060) has the molecular formula C36H47FN2O7S and a molecular weight of 670.84 g/mol. Its IUPAC name is N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide
PubChem CID16667060
Molecular FormulaC36H47FN2O7S
Molecular Weight670.84 g/mol
Exact Mass670.31
IUPAC NameN-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C36H47FN2O7S/c1-47(45,46)38-23-5-3-2-4-6-26-9-17-31(18-10-26)39-34(29-11-7-27(8-12-29)21-22-36(44,24-40)25-41)32(35(39)43)19-20-33(42)28-13-15-30(37)16-14-28/h7-18,32-34,38,40-42,44H,2-6,19-25H2,1H3/t32-,33+,34-/m1/s1
InChIKeyUJWNTANSBODHJG-OUYGKKDFSA-N
XLogP4.34
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.84
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?
The IUPAC name of N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide (CID 16667060) is N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide is CS(=O)(=O)NCCCCCCc1ccc(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-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?
The InChIKey is UJWNTANSBODHJG-OUYGKKDFSA-N. The full InChI is InChI=1S/C36H47FN2O7S/c1-47(45,46)38-23-5-3-2-4-6-26-9-17-31(18-10-26)39-34(29-11-7-27(8-12-29)21-22-36(44,24-40)25-41)32(35(39)43)19-20-33(42)28-13-15-30(37)16-14-28/h7-18,32-34,38,40-42,44H,2-6,19-25H2,1H3/t32-,33+,34-/m1/s1.
What are the key properties of N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?
N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide has a molecular weight of 670.84 g/mol, XLogP of 4.34, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide is sourced from PubChem (CID 16667060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).