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

C46H45N3O8S — CID 6685512

IUPACbenzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESCC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(-c4ccccc4CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1
InChIInChI=1S/C46H45N3O8S/c1-29-41(28-58-38-22-20-37(21-23-38)47-30(2)51)56-45(57-43(29)34-14-12-31(26-50)13-15-34)35-18-16-33(17-19-35)39-11-7-6-10-36(39)25-49-42(52)24-40(44(49)53)48-46(54)55-27-32-8-4-3-5-9-32/h3-23,29,40-41,43,45,50H,24-28H2,1-2H3,(H,47,51)(H,48,54)/t29-,40?,41+,43?,45+/m0/s1
InChIKeyRACVKVBXHPGICD-KUJPXVQWSA-N
MW799.95 g/mol
LogP7.94
Rot. Bonds13

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

benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6685512) has the molecular formula C46H45N3O8S and a molecular weight of 799.95 g/mol. Its IUPAC name is benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
PubChem CID6685512
Molecular FormulaC46H45N3O8S
Molecular Weight799.95 g/mol
Exact Mass799.29
IUPAC Namebenzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILESCC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(-c4ccccc4CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1
InChIInChI=1S/C46H45N3O8S/c1-29-41(28-58-38-22-20-37(21-23-38)47-30(2)51)56-45(57-43(29)34-14-12-31(26-50)13-15-34)35-18-16-33(17-19-35)39-11-7-6-10-36(39)25-49-42(52)24-40(44(49)53)48-46(54)55-27-32-8-4-3-5-9-32/h3-23,29,40-41,43,45,50H,24-28H2,1-2H3,(H,47,51)(H,48,54)/t29-,40?,41+,43?,45+/m0/s1
InChIKeyRACVKVBXHPGICD-KUJPXVQWSA-N
XLogP7.94
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.95
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-[[2-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 3252094
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-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6704768
benzyl N-[1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6689418
benzyl N-[1-[[2-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6689188
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-[[2-[4-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6692867
benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6683329
benzyl N-[1-[[2-[4-[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 4683936
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
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-[2-[[2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691372
benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6686201

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6685512) is benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CC(=O)Nc1ccc(SC[C@H]2O[C@@H](c3ccc(-c4ccccc4CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)cc3)OC(c3ccc(CO)cc3)[C@H]2C)cc1.
What is the InChIKey of benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
The InChIKey is RACVKVBXHPGICD-KUJPXVQWSA-N. The full InChI is InChI=1S/C46H45N3O8S/c1-29-41(28-58-38-22-20-37(21-23-38)47-30(2)51)56-45(57-43(29)34-14-12-31(26-50)13-15-34)35-18-16-33(17-19-35)39-11-7-6-10-36(39)25-49-42(52)24-40(44(49)53)48-46(54)55-27-32-8-4-3-5-9-32/h3-23,29,40-41,43,45,50H,24-28H2,1-2H3,(H,47,51)(H,48,54)/t29-,40?,41+,43?,45+/m0/s1.
What are the key properties of benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?
benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 799.95 g/mol, XLogP of 7.94, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[2-[4-[(2S,4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6685512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).