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

C27H38N2O8S — CID 142694781

IUPACN-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1ccc(N2C(=O)C(CCCO)C2c2ccc(CCC(O)(CO)CO)cc2O)cc1
InChIInChI=1S/C27H38N2O8S/c1-38(36,37)28-14-2-4-19-6-9-21(10-7-19)29-25(23(26(29)34)5-3-15-30)22-11-8-20(16-24(22)33)12-13-27(35,17-31)18-32/h6-11,16,23,25,28,30-33,35H,2-5,12-15,17-18H2,1H3
InChIKeyBPBRUEWJWAMACG-UHFFFAOYSA-N
MW550.67 g/mol
LogP1.00
Rot. Bonds15

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

N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide (PubChem CID 142694781) has the molecular formula C27H38N2O8S and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide
PubChem CID142694781
Molecular FormulaC27H38N2O8S
Molecular Weight550.67 g/mol
Exact Mass550.23
IUPAC NameN-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1ccc(N2C(=O)C(CCCO)C2c2ccc(CCC(O)(CO)CO)cc2O)cc1
InChIInChI=1S/C27H38N2O8S/c1-38(36,37)28-14-2-4-19-6-9-21(10-7-19)29-25(23(26(29)34)5-3-15-30)22-11-8-20(16-24(22)33)12-13-27(35,17-31)18-32/h6-11,16,23,25,28,30-33,35H,2-5,12-15,17-18H2,1H3
InChIKeyBPBRUEWJWAMACG-UHFFFAOYSA-N
XLogP1.00
TPSA167.63 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 51.00
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-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide (CID 142694781) is N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide is CS(=O)(=O)NCCCc1ccc(N2C(=O)C(CCCO)C2c2ccc(CCC(O)(CO)CO)cc2O)cc1.
What is the InChIKey of N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
The InChIKey is BPBRUEWJWAMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O8S/c1-38(36,37)28-14-2-4-19-6-9-21(10-7-19)29-25(23(26(29)34)5-3-15-30)22-11-8-20(16-24(22)33)12-13-27(35,17-31)18-32/h6-11,16,23,25,28,30-33,35H,2-5,12-15,17-18H2,1H3.
What are the key properties of N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide?
N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide has a molecular weight of 550.67 g/mol, XLogP of 1.00, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-(3-hydroxypropyl)-4-oxoazetidin-1-yl]phenyl]propyl]methanesulfonamide is sourced from PubChem (CID 142694781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).