N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide

C35H45FN2O5S — CID 16666852

IUPACN-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide
SMILESCN(CCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCCCCO)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C35H45FN2O5S/c1-37(44(2,42)43)24-7-9-27-12-20-31(21-13-27)38-34(29-14-10-26(11-15-29)8-5-3-4-6-25-39)32(35(38)41)22-23-33(40)28-16-18-30(36)19-17-28/h10-21,32-34,39-40H,3-9,22-25H2,1-2H3/t32-,33+,34-/m1/s1
InChIKeyFGTNWFJDSSXIAR-OUYGKKDFSA-N
MW624.82 g/mol
LogP5.96
Rot. Bonds17

About N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide

N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide (PubChem CID 16666852) has the molecular formula C35H45FN2O5S and a molecular weight of 624.82 g/mol. Its IUPAC name is N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide
PubChem CID16666852
Molecular FormulaC35H45FN2O5S
Molecular Weight624.82 g/mol
Exact Mass624.30
IUPAC NameN-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide
SMILESCN(CCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCCCCO)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C35H45FN2O5S/c1-37(44(2,42)43)24-7-9-27-12-20-31(21-13-27)38-34(29-14-10-26(11-15-29)8-5-3-4-6-25-39)32(35(38)41)22-23-33(40)28-16-18-30(36)19-17-28/h10-21,32-34,39-40H,3-9,22-25H2,1-2H3/t32-,33+,34-/m1/s1
InChIKeyFGTNWFJDSSXIAR-OUYGKKDFSA-N
XLogP5.96
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide (CID 16666852) is N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide is CN(CCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCCCCO)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide?
The InChIKey is FGTNWFJDSSXIAR-OUYGKKDFSA-N. The full InChI is InChI=1S/C35H45FN2O5S/c1-37(44(2,42)43)24-7-9-27-12-20-31(21-13-27)38-34(29-14-10-26(11-15-29)8-5-3-4-6-25-39)32(35(38)41)22-23-33(40)28-16-18-30(36)19-17-28/h10-21,32-34,39-40H,3-9,22-25H2,1-2H3/t32-,33+,34-/m1/s1.
What are the key properties of N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide?
N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide has a molecular weight of 624.82 g/mol, XLogP of 5.96, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(6-hydroxyhexyl)phenyl]-4-oxoazetidin-1-yl]phenyl]propyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 16666852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).