N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C46H43N3O6S — CID 6702331

IUPACN-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1
InChIInChI=1S/C46H43N3O6S/c1-31(51)48-37-21-25-42(26-22-37)56-30-41-27-44(34-13-11-32(29-50)12-14-34)55-45(54-41)35-17-15-33(16-18-35)43-10-6-5-7-36(43)28-47-46(52)49-38-19-23-40(24-20-38)53-39-8-3-2-4-9-39/h2-26,41,44-45,50H,27-30H2,1H3,(H,48,51)(H2,47,49,52)/t41-,44+,45+/m1/s1
InChIKeyFMVHONKPBVLKNS-AFCPVBLQSA-N
MW765.93 g/mol
LogP10.26
Rot. Bonds13

About N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6702331) has the molecular formula C46H43N3O6S and a molecular weight of 765.93 g/mol. Its IUPAC name is N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
PubChem CID6702331
Molecular FormulaC46H43N3O6S
Molecular Weight765.93 g/mol
Exact Mass765.29
IUPAC NameN-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1
InChIInChI=1S/C46H43N3O6S/c1-31(51)48-37-21-25-42(26-22-37)56-30-41-27-44(34-13-11-32(29-50)12-14-34)55-45(54-41)35-17-15-33(16-18-35)43-10-6-5-7-36(43)28-47-46(52)49-38-19-23-40(24-20-38)53-39-8-3-2-4-9-39/h2-26,41,44-45,50H,27-30H2,1H3,(H,48,51)(H2,47,49,52)/t41-,44+,45+/m1/s1
InChIKeyFMVHONKPBVLKNS-AFCPVBLQSA-N
XLogP10.26
TPSA118.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.93
LogP ≤ 510.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide with MolForge

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Related Compounds

4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4256044
N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6696829
N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[3-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702309
1-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5061910
1-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 6695077
methyl (2S)-2-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6702330
N-[4-[[(2R,4R,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6707989
N-[4-[[(2R,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702312
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 5224950
prop-2-enyl N-[[2-[4-[(2S,4S,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6696819
N-[4-[[(2R,4R,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6702289
N-[[2-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
CID 6674757

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6702331) is N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(-c4ccccc4CNC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)O2)cc1.
What is the InChIKey of N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is FMVHONKPBVLKNS-AFCPVBLQSA-N. The full InChI is InChI=1S/C46H43N3O6S/c1-31(51)48-37-21-25-42(26-22-37)56-30-41-27-44(34-13-11-32(29-50)12-14-34)55-45(54-41)35-17-15-33(16-18-35)43-10-6-5-7-36(43)28-47-46(52)49-38-19-23-40(24-20-38)53-39-8-3-2-4-9-39/h2-26,41,44-45,50H,27-30H2,1H3,(H,48,51)(H2,47,49,52)/t41-,44+,45+/m1/s1.
What are the key properties of N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 765.93 g/mol, XLogP of 10.26, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[2-[[(4-phenoxyphenyl)carbamoylamino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6702331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).