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

C39H40N2O8S — CID 6698677

IUPACbenzyl 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
SMILESO=C(NC1CC(=O)N(Cc2cccc(-c3ccc([C@H]4O[C@@H](CSCCO)C[C@@H](c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1
InChIInChI=1S/C39H40N2O8S/c42-17-18-50-25-33-20-35(30-11-9-26(23-43)10-12-30)49-38(48-33)31-15-13-29(14-16-31)32-8-4-7-28(19-32)22-41-36(44)21-34(37(41)45)40-39(46)47-24-27-5-2-1-3-6-27/h1-16,19,33-35,38,42-43H,17-18,20-25H2,(H,40,46)/t33-,34?,35+,38+/m1/s1
InChIKeyFFJHCNKTAKKDCL-BBYCPBOQSA-N
MW696.82 g/mol
LogP5.67
Rot. Bonds13

About 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

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 (PubChem CID 6698677) has the molecular formula C39H40N2O8S and a molecular weight of 696.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID6698677
Molecular FormulaC39H40N2O8S
Molecular Weight696.82 g/mol
Exact Mass696.25
IUPAC Namebenzyl 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
SMILESO=C(NC1CC(=O)N(Cc2cccc(-c3ccc([C@H]4O[C@@H](CSCCO)C[C@@H](c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1
InChIInChI=1S/C39H40N2O8S/c42-17-18-50-25-33-20-35(30-11-9-26(23-43)10-12-30)49-38(48-33)31-15-13-29(14-16-31)32-8-4-7-28(19-32)22-41-36(44)21-34(37(41)45)40-39(46)47-24-27-5-2-1-3-6-27/h1-16,19,33-35,38,42-43H,17-18,20-25H2,(H,40,46)/t33-,34?,35+,38+/m1/s1
InChIKeyFFJHCNKTAKKDCL-BBYCPBOQSA-N
XLogP5.67
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6702854
benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6699667
benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6703954
benzyl N-[1-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 5146250
benzyl N-[1-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6699777
benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4134571
benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4607453
benzyl N-[1-[[3-[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6694940
benzyl N-[1-[[3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4608619
benzyl N-[1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4604574

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CC(=O)N(Cc2cccc(-c3ccc([C@H]4O[C@@H](CSCCO)C[C@@H](c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is FFJHCNKTAKKDCL-BBYCPBOQSA-N. The full InChI is InChI=1S/C39H40N2O8S/c42-17-18-50-25-33-20-35(30-11-9-26(23-43)10-12-30)49-38(48-33)31-15-13-29(14-16-31)32-8-4-7-28(19-32)22-41-36(44)21-34(37(41)45)40-39(46)47-24-27-5-2-1-3-6-27/h1-16,19,33-35,38,42-43H,17-18,20-25H2,(H,40,46)/t33-,34?,35+,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 696.82 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6698677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).