[(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

C38H47FN2O9S — CID 163670611

IUPAC[(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(CCCC(CO)(CO)OC(C)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C38H47FN2O9S/c1-26(44)49-35(30-14-16-32(39)17-15-30)21-20-34-36(31-12-8-28(9-13-31)6-4-22-38(24-42,25-43)50-27(2)45)41(37(34)46)33-18-10-29(11-19-33)7-5-23-40-51(3,47)48/h8-19,34-36,40,42-43H,4-7,20-25H2,1-3H3/t34?,35-,36+/m0/s1
InChIKeyJCENEEJJKYZUAK-CIDCSGNASA-N
MW726.86 g/mol
LogP4.71
Rot. Bonds19

About [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

[(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 163670611) has the molecular formula C38H47FN2O9S and a molecular weight of 726.86 g/mol. Its IUPAC name is [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
PubChem CID163670611
Molecular FormulaC38H47FN2O9S
Molecular Weight726.86 g/mol
Exact Mass726.30
IUPAC Name[(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(CCCC(CO)(CO)OC(C)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C38H47FN2O9S/c1-26(44)49-35(30-14-16-32(39)17-15-30)21-20-34-36(31-12-8-28(9-13-31)6-4-22-38(24-42,25-43)50-27(2)45)41(37(34)46)33-18-10-29(11-19-33)7-5-23-40-51(3,47)48/h8-19,34-36,40,42-43H,4-7,20-25H2,1-3H3/t34?,35-,36+/m0/s1
InChIKeyJCENEEJJKYZUAK-CIDCSGNASA-N
XLogP4.71
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.86
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 163670611) is [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(CCCC(CO)(CO)OC(C)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The InChIKey is JCENEEJJKYZUAK-CIDCSGNASA-N. The full InChI is InChI=1S/C38H47FN2O9S/c1-26(44)49-35(30-14-16-32(39)17-15-30)21-20-34-36(31-12-8-28(9-13-31)6-4-22-38(24-42,25-43)50-27(2)45)41(37(34)46)33-18-10-29(11-19-33)7-5-23-40-51(3,47)48/h8-19,34-36,40,42-43H,4-7,20-25H2,1-3H3/t34?,35-,36+/m0/s1.
What are the key properties of [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
[(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 726.86 g/mol, XLogP of 4.71, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2S)-2-[4-[4-acetyloxy-5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 163670611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).