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

C39H36N2O7S — CID 6690504

IUPAC4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O[C@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C39H36N2O7S/c1-25-35(24-49-34-20-14-28(15-21-34)37(43)44)47-38(48-36(25)27-12-10-26(23-42)11-13-27)29-6-5-7-31(22-29)41-39(45)40-30-16-18-33(19-17-30)46-32-8-3-2-4-9-32/h2-22,25,35-36,38,42H,23-24H2,1H3,(H,43,44)(H2,40,41,45)/t25-,35+,36?,38+/m1/s1
InChIKeyDBLRNJMWHIDDGK-AIXPVSLRSA-N
MW676.79 g/mol
LogP8.90
Rot. Bonds11

About 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

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 (PubChem CID 6690504) has the molecular formula C39H36N2O7S and a molecular weight of 676.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6690504
Molecular FormulaC39H36N2O7S
Molecular Weight676.79 g/mol
Exact Mass676.22
IUPAC Name4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O[C@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C39H36N2O7S/c1-25-35(24-49-34-20-14-28(15-21-34)37(43)44)47-38(48-36(25)27-12-10-26(23-42)11-13-27)29-6-5-7-31(22-29)41-39(45)40-30-16-18-33(19-17-30)46-32-8-3-2-4-9-32/h2-22,25,35-36,38,42H,23-24H2,1H3,(H,43,44)(H2,40,41,45)/t25-,35+,36?,38+/m1/s1
InChIKeyDBLRNJMWHIDDGK-AIXPVSLRSA-N
XLogP8.90
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 4069052
4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4131449
1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 4102738
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
1-[3-[(2S,4S,5R,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6685333
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
4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4201614
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-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
1-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6689584
ethyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 4251002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)O[C@H]1CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is DBLRNJMWHIDDGK-AIXPVSLRSA-N. The full InChI is InChI=1S/C39H36N2O7S/c1-25-35(24-49-34-20-14-28(15-21-34)37(43)44)47-38(48-36(25)27-12-10-26(23-42)11-13-27)29-6-5-7-31(22-29)41-39(45)40-30-16-18-33(19-17-30)46-32-8-3-2-4-9-32/h2-22,25,35-36,38,42H,23-24H2,1H3,(H,43,44)(H2,40,41,45)/t25-,35+,36?,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 676.79 g/mol, XLogP of 8.90, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6690504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).