4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C38H36N2O9S — CID 6696128

IUPAC4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(NC1CC(=O)N(Cc2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
InChIInChI=1S/C38H36N2O9S/c41-21-25-8-10-27(11-9-25)33-18-30(23-50-31-16-14-28(15-17-31)36(44)45)48-37(49-33)29-12-6-24(7-13-29)20-40-34(42)19-32(35(40)43)39-38(46)47-22-26-4-2-1-3-5-26/h1-17,30,32-33,37,41H,18-23H2,(H,39,46)(H,44,45)/t30-,32?,33+,37+/m0/s1
InChIKeyALNJNDCARJVRBD-FERSUIBNSA-N
MW696.78 g/mol
LogP5.77
Rot. Bonds12

About 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696128) has the molecular formula C38H36N2O9S and a molecular weight of 696.78 g/mol. Its IUPAC name is 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6696128
Molecular FormulaC38H36N2O9S
Molecular Weight696.78 g/mol
Exact Mass696.21
IUPAC Name4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(NC1CC(=O)N(Cc2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
InChIInChI=1S/C38H36N2O9S/c41-21-25-8-10-27(11-9-25)33-18-30(23-50-31-16-14-28(15-17-31)36(44)45)48-37(49-33)29-12-6-24(7-13-29)20-40-34(42)19-32(35(40)43)39-38(46)47-22-26-4-2-1-3-5-26/h1-17,30,32-33,37,41H,18-23H2,(H,39,46)(H,44,45)/t30-,32?,33+,37+/m0/s1
InChIKeyALNJNDCARJVRBD-FERSUIBNSA-N
XLogP5.77
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

4-[[(2R,4R,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6701666
4-[[(2R,4R,6S)-2-[4-[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6707856
benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4616142
benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4673597
benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4052549
benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6698875
benzyl N-[1-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 3641188
benzyl N-[1-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6707982
benzyl N-[1-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6706933
benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4060738
benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6698677
benzyl N-[1-[[3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6693181

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696128) is 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(NC1CC(=O)N(Cc2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1.
What is the InChIKey of 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is ALNJNDCARJVRBD-FERSUIBNSA-N. The full InChI is InChI=1S/C38H36N2O9S/c41-21-25-8-10-27(11-9-25)33-18-30(23-50-31-16-14-28(15-17-31)36(44)45)48-37(49-33)29-12-6-24(7-13-29)20-40-34(42)19-32(35(40)43)39-38(46)47-22-26-4-2-1-3-5-26/h1-17,30,32-33,37,41H,18-23H2,(H,39,46)(H,44,45)/t30-,32?,33+,37+/m0/s1.
What are the key properties of 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 696.78 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S,6R)-2-[4-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).