N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

C48H42N2O5S — CID 6692947

IUPACN-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O[C@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C48H42N2O5S/c1-32-42(31-56-48-50-43(36-13-5-2-6-14-36)45(55-48)37-15-7-3-8-16-37)53-47(54-44(32)38-22-20-33(30-51)21-23-38)40-26-24-35(25-27-40)41-19-11-12-34(28-41)29-49-46(52)39-17-9-4-10-18-39/h2-28,32,42,44,47,51H,29-31H2,1H3,(H,49,52)/t32-,42+,44?,47+/m1/s1
InChIKeyNYQBLNXJSURUCE-TWUGEQONSA-N
MW758.94 g/mol
LogP10.68
Rot. Bonds12

About N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide

N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (PubChem CID 6692947) has the molecular formula C48H42N2O5S and a molecular weight of 758.94 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
PubChem CID6692947
Molecular FormulaC48H42N2O5S
Molecular Weight758.94 g/mol
Exact Mass758.28
IUPAC NameN-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O[C@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C48H42N2O5S/c1-32-42(31-56-48-50-43(36-13-5-2-6-14-36)45(55-48)37-15-7-3-8-16-37)53-47(54-44(32)38-22-20-33(30-51)21-23-38)40-26-24-35(25-27-40)41-19-11-12-34(28-41)29-49-46(52)39-17-9-4-10-18-39/h2-28,32,42,44,47,51H,29-31H2,1H3,(H,49,52)/t32-,42+,44?,47+/m1/s1
InChIKeyNYQBLNXJSURUCE-TWUGEQONSA-N
XLogP10.68
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide with MolForge

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Related Compounds

4-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6692956
N-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6687252
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6687198
1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6687197
methyl 2-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3267298
1-benzyl-3-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3402597
methyl (2S)-2-[[3-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6687263
2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4186295
2-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6687166
1-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6705100
[4-[(4R,5R,6S)-2-(3-aminophenyl)-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6680762
4-[[2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 3397419

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide (CID 6692947) is N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4ccccc4)c3)cc2)O[C@H]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
The InChIKey is NYQBLNXJSURUCE-TWUGEQONSA-N. The full InChI is InChI=1S/C48H42N2O5S/c1-32-42(31-56-48-50-43(36-13-5-2-6-14-36)45(55-48)37-15-7-3-8-16-37)53-47(54-44(32)38-22-20-33(30-51)21-23-38)40-26-24-35(25-27-40)41-19-11-12-34(28-41)29-49-46(52)39-17-9-4-10-18-39/h2-28,32,42,44,47,51H,29-31H2,1H3,(H,49,52)/t32-,42+,44?,47+/m1/s1.
What are the key properties of N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide?
N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide has a molecular weight of 758.94 g/mol, XLogP of 10.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 6692947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).