N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide

C35H45FN2O7S — CID 16667009

IUPACN-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C35H45FN2O7S/c1-46(44,45)37-22-4-2-3-5-25-8-16-30(17-9-25)38-33(28-10-6-26(7-11-28)20-21-35(43,23-39)24-40)31(34(38)42)18-19-32(41)27-12-14-29(36)15-13-27/h6-17,31-33,37,39-41,43H,2-5,18-24H2,1H3/t31-,32+,33-/m1/s1
InChIKeyIIHQEBNTVYVGCY-XKKJXBDVSA-N
MW656.82 g/mol
LogP3.95
Rot. Bonds18

About N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide

N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide (PubChem CID 16667009) has the molecular formula C35H45FN2O7S and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide
PubChem CID16667009
Molecular FormulaC35H45FN2O7S
Molecular Weight656.82 g/mol
Exact Mass656.29
IUPAC NameN-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C35H45FN2O7S/c1-46(44,45)37-22-4-2-3-5-25-8-16-30(17-9-25)38-33(28-10-6-26(7-11-28)20-21-35(43,23-39)24-40)31(34(38)42)18-19-32(41)27-12-14-29(36)15-13-27/h6-17,31-33,37,39-41,43H,2-5,18-24H2,1H3/t31-,32+,33-/m1/s1
InChIKeyIIHQEBNTVYVGCY-XKKJXBDVSA-N
XLogP3.95
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.82
LogP ≤ 53.95
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-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide (CID 16667009) is N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide is CS(=O)(=O)NCCCCCc1ccc(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-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
The InChIKey is IIHQEBNTVYVGCY-XKKJXBDVSA-N. The full InChI is InChI=1S/C35H45FN2O7S/c1-46(44,45)37-22-4-2-3-5-25-8-16-30(17-9-25)38-33(28-10-6-26(7-11-28)20-21-35(43,23-39)24-40)31(34(38)42)18-19-32(41)27-12-14-29(36)15-13-27/h6-17,31-33,37,39-41,43H,2-5,18-24H2,1H3/t31-,32+,33-/m1/s1.
What are the key properties of N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide has a molecular weight of 656.82 g/mol, XLogP of 3.95, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide is sourced from PubChem (CID 16667009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).