benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C43H41N3O7S — CID 6682504

IUPACbenzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)cc2)O[C@@H]1CSc1ccccn1
InChIInChI=1S/C43H41N3O7S/c1-28-37(27-54-38-12-5-6-21-44-38)52-42(53-40(28)33-15-13-29(25-47)14-16-33)34-19-17-32(18-20-34)35-11-7-10-31(22-35)24-46-39(48)23-36(41(46)49)45-43(50)51-26-30-8-3-2-4-9-30/h2-22,28,36-37,40,42,47H,23-27H2,1H3,(H,45,50)/t28-,36?,37+,40?,42+/m0/s1
InChIKeyFOXFLFWIFDFDFM-QHKSXHIGSA-N
MW743.88 g/mol
LogP7.38
Rot. Bonds12

About benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6682504) has the molecular formula C43H41N3O7S and a molecular weight of 743.88 g/mol. Its IUPAC name is benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
PubChem CID6682504
Molecular FormulaC43H41N3O7S
Molecular Weight743.88 g/mol
Exact Mass743.27
IUPAC Namebenzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)cc2)O[C@@H]1CSc1ccccn1
InChIInChI=1S/C43H41N3O7S/c1-28-37(27-54-38-12-5-6-21-44-38)52-42(53-40(28)33-15-13-29(25-47)14-16-33)34-19-17-32(18-20-34)35-11-7-10-31(22-35)24-46-39(48)23-36(41(46)49)45-43(50)51-26-30-8-3-2-4-9-30/h2-22,28,36-37,40,42,47H,23-27H2,1H3,(H,45,50)/t28-,36?,37+,40?,42+/m0/s1
InChIKeyFOXFLFWIFDFDFM-QHKSXHIGSA-N
XLogP7.38
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.88
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-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,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6682847
4-[[2-[4-[3-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3617413
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-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 5014541
benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4548059
benzyl N-[1-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 3503895
benzyl N-[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 4598014
benzyl N-[1-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6691004
benzyl N-[1-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6687878
benzyl N-[1-[[3-[4-[4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 3542956
benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 5139688
benzyl N-[1-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6691694

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6682504) is benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-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-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)cc2)O[C@@H]1CSc1ccccn1.
What is the InChIKey of benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The InChIKey is FOXFLFWIFDFDFM-QHKSXHIGSA-N. The full InChI is InChI=1S/C43H41N3O7S/c1-28-37(27-54-38-12-5-6-21-44-38)52-42(53-40(28)33-15-13-29(25-47)14-16-33)34-19-17-32(18-20-34)35-11-7-10-31(22-35)24-46-39(48)23-36(41(46)49)45-43(50)51-26-30-8-3-2-4-9-30/h2-22,28,36-37,40,42,47H,23-27H2,1H3,(H,45,50)/t28-,36?,37+,40?,42+/m0/s1.
What are the key properties of benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 743.88 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6682504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).