4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C38H39NO8S — CID 6684812

IUPAC4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)cc1
InChIInChI=1S/C38H39NO8S/c1-23-34(22-48-32-18-16-29(17-19-32)37(43)44)46-38(47-35(23)28-10-8-26(21-40)9-11-28)30-14-12-27(13-15-30)33-7-5-4-6-31(33)20-39-36(42)24(2)45-25(3)41/h4-19,23-24,34-35,38,40H,20-22H2,1-3H3,(H,39,42)(H,43,44)/t23-,24-,34+,35?,38+/m0/s1
InChIKeyMZZKGVSJCGZBGE-BHOBTCEJSA-N
MW669.80 g/mol
LogP6.70
Rot. Bonds12

About 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684812) has the molecular formula C38H39NO8S and a molecular weight of 669.80 g/mol. Its IUPAC name is 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6684812
Molecular FormulaC38H39NO8S
Molecular Weight669.80 g/mol
Exact Mass669.24
IUPAC Name4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)cc1
InChIInChI=1S/C38H39NO8S/c1-23-34(22-48-32-18-16-29(17-19-32)37(43)44)46-38(47-35(23)28-10-8-26(21-40)9-11-28)30-14-12-27(13-15-30)33-7-5-4-6-31(33)20-39-36(42)24(2)45-25(3)41/h4-19,23-24,34-35,38,40H,20-22H2,1-3H3,(H,39,42)(H,43,44)/t23-,24-,34+,35?,38+/m0/s1
InChIKeyMZZKGVSJCGZBGE-BHOBTCEJSA-N
XLogP6.70
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

4-[[(2R,4R,5S,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690564
4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690555
4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684809
[(2S)-1-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6688602
4-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684816
[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705263
[(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6684353
4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690529
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6688145
6-acetamido-N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6688155
ethyl 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 5055889
N-[[2-[4-[(2R,4R,5S,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,3,4,5,6-pentafluorobenzamide
CID 6691248

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684812) is 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSc3ccc(C(=O)O)cc3)O2)cc1.
What is the InChIKey of 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is MZZKGVSJCGZBGE-BHOBTCEJSA-N. The full InChI is InChI=1S/C38H39NO8S/c1-23-34(22-48-32-18-16-29(17-19-32)37(43)44)46-38(47-35(23)28-10-8-26(21-40)9-11-28)30-14-12-27(13-15-30)33-7-5-4-6-31(33)20-39-36(42)24(2)45-25(3)41/h4-19,23-24,34-35,38,40H,20-22H2,1-3H3,(H,39,42)(H,43,44)/t23-,24-,34+,35?,38+/m0/s1.
What are the key properties of 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 669.80 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S,5R,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).