N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C35H37N3O5S — CID 6691195

IUPACN-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@@H]2O[C@H](c3cccc(NC(=O)NCc4ccccc4)c3)OC(c3ccc(CO)cc3)[C@@H]2C)cc1
InChIInChI=1S/C35H37N3O5S/c1-23-32(22-44-31-17-15-29(16-18-31)37-24(2)40)42-34(43-33(23)27-13-11-26(21-39)12-14-27)28-9-6-10-30(19-28)38-35(41)36-20-25-7-4-3-5-8-25/h3-19,23,32-34,39H,20-22H2,1-2H3,(H,37,40)(H2,36,38,41)/t23-,32+,33?,34+/m1/s1
InChIKeyZWBMPRWFKRJQML-ALDGNEJWSA-N
MW611.76 g/mol
LogP7.04
Rot. Bonds10

About N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 6691195) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
PubChem CID6691195
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC NameN-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@@H]2O[C@H](c3cccc(NC(=O)NCc4ccccc4)c3)OC(c3ccc(CO)cc3)[C@@H]2C)cc1
InChIInChI=1S/C35H37N3O5S/c1-23-32(22-44-31-17-15-29(16-18-31)37-24(2)40)42-34(43-33(23)27-13-11-26(21-39)12-14-27)28-9-6-10-30(19-28)38-35(41)36-20-25-7-4-3-5-8-25/h3-19,23,32-34,39H,20-22H2,1-2H3,(H,37,40)(H2,36,38,41)/t23-,32+,33?,34+/m1/s1
InChIKeyZWBMPRWFKRJQML-ALDGNEJWSA-N
XLogP7.04
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide with MolForge

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Related Compounds

1-benzyl-3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6705281
1-ethyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6682345
4-[[(2R,4R,5S,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705743
N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 3333888
4-[[(4S,5R,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680620
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 5143297
4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690504
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4251002
N-[4-[[(2S,4S,5R,6R)-2-[4-(aminomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6685451
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6691540
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6682431
2-[4-[(4S,5R,6R)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-N-(3-acetylphenyl)acetamide
CID 6680337

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 6691195) is N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SC[C@@H]2O[C@H](c3cccc(NC(=O)NCc4ccccc4)c3)OC(c3ccc(CO)cc3)[C@@H]2C)cc1.
What is the InChIKey of N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is ZWBMPRWFKRJQML-ALDGNEJWSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-23-32(22-44-31-17-15-29(16-18-31)37-24(2)40)42-34(43-33(23)27-13-11-26(21-39)12-14-27)28-9-6-10-30(19-28)38-35(41)36-20-25-7-4-3-5-8-25/h3-19,23,32-34,39H,20-22H2,1-2H3,(H,37,40)(H2,36,38,41)/t23-,32+,33?,34+/m1/s1.
What are the key properties of N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 611.76 g/mol, XLogP of 7.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 6691195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).