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

C33H41FN2O8S — CID 16667061

IUPACN-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2O)cc1
InChIInChI=1S/C33H41FN2O8S/c1-45(43,44)35-18-2-3-22-4-11-26(12-5-22)36-31(27-13-6-23(19-30(27)40)16-17-33(42,20-37)21-38)28(32(36)41)14-15-29(39)24-7-9-25(34)10-8-24/h4-13,19,28-29,31,35,37-40,42H,2-3,14-18,20-21H2,1H3/t28-,29+,31-/m1/s1
InChIKeyWBPMZUSZPMAOEN-ATNBEAFSSA-N
MW644.76 g/mol
LogP2.88
Rot. Bonds16

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

N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide (PubChem CID 16667061) has the molecular formula C33H41FN2O8S and a molecular weight of 644.76 g/mol. Its IUPAC name is N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide
PubChem CID16667061
Molecular FormulaC33H41FN2O8S
Molecular Weight644.76 g/mol
Exact Mass644.26
IUPAC NameN-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2O)cc1
InChIInChI=1S/C33H41FN2O8S/c1-45(43,44)35-18-2-3-22-4-11-26(12-5-22)36-31(27-13-6-23(19-30(27)40)16-17-33(42,20-37)21-38)28(32(36)41)14-15-29(39)24-7-9-25(34)10-8-24/h4-13,19,28-29,31,35,37-40,42H,2-3,14-18,20-21H2,1H3/t28-,29+,31-/m1/s1
InChIKeyWBPMZUSZPMAOEN-ATNBEAFSSA-N
XLogP2.88
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide (CID 16667061) is N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide is CS(=O)(=O)NCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2O)cc1.
What is the InChIKey of N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
The InChIKey is WBPMZUSZPMAOEN-ATNBEAFSSA-N. The full InChI is InChI=1S/C33H41FN2O8S/c1-45(43,44)35-18-2-3-22-4-11-26(12-5-22)36-31(27-13-6-23(19-30(27)40)16-17-33(42,20-37)21-38)28(32(36)41)14-15-29(39)24-7-9-25(34)10-8-24/h4-13,19,28-29,31,35,37-40,42H,2-3,14-18,20-21H2,1H3/t28-,29+,31-/m1/s1.
What are the key properties of N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide has a molecular weight of 644.76 g/mol, XLogP of 2.88, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 16667061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).