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

C37H37NO8S — CID 6684683

IUPAC2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)O[C@@H]1CSc1ccccc1C(=O)O
InChIInChI=1S/C37H37NO8S/c1-23-31(22-47-32-8-3-2-7-30(32)36(43)44)45-37(46-35(23)27-11-9-24(21-39)10-12-27)28-15-13-26(14-16-28)29-6-4-5-25(19-29)20-38-33(40)17-18-34(41)42/h2-16,19,23,31,35,37,39H,17-18,20-22H2,1H3,(H,38,40)(H,41,42)(H,43,44)/t23-,31+,35?,37+/m0/s1
InChIKeyUKJXTUCVEQTMOR-DYZQFRNWSA-N
MW655.77 g/mol
LogP6.61
Rot. Bonds13

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

2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684683) has the molecular formula C37H37NO8S and a molecular weight of 655.77 g/mol. Its IUPAC name is 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6684683
Molecular FormulaC37H37NO8S
Molecular Weight655.77 g/mol
Exact Mass655.22
IUPAC Name2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)O[C@@H]1CSc1ccccc1C(=O)O
InChIInChI=1S/C37H37NO8S/c1-23-31(22-47-32-8-3-2-7-30(32)36(43)44)45-37(46-35(23)27-11-9-24(21-39)10-12-27)28-15-13-26(14-16-28)29-6-4-5-25(19-29)20-38-33(40)17-18-34(41)42/h2-16,19,23,31,35,37,39H,17-18,20-22H2,1H3,(H,38,40)(H,41,42)(H,43,44)/t23-,31+,35?,37+/m0/s1
InChIKeyUKJXTUCVEQTMOR-DYZQFRNWSA-N
XLogP6.61
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)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

2-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4247840
2-[[(2S,4S,5R,6R)-2-[3-[3-[(4-carboxybutanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684729
2-[[(2R,4R,5S,6S)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690431
4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4990561
5-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684224
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(prop-2-enoxycarbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3350710
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
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4189527
2-[[(2S,4S,5R,6R)-2-[3-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684733
4-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3527020
4-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6688404
4-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6682547

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684683) is 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)CCC(=O)O)c3)cc2)O[C@@H]1CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is UKJXTUCVEQTMOR-DYZQFRNWSA-N. The full InChI is InChI=1S/C37H37NO8S/c1-23-31(22-47-32-8-3-2-7-30(32)36(43)44)45-37(46-35(23)27-11-9-24(21-39)10-12-27)28-15-13-26(14-16-28)29-6-4-5-25(19-29)20-38-33(40)17-18-34(41)42/h2-16,19,23,31,35,37,39H,17-18,20-22H2,1H3,(H,38,40)(H,41,42)(H,43,44)/t23-,31+,35?,37+/m0/s1.
What are the key properties of 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 655.77 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S,5R,6R)-2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).