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

C38H39NO8S — CID 6684729

IUPAC2-[[(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
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@@H]1CSc1ccccc1C(=O)O
InChIInChI=1S/C38H39NO8S/c1-24-32(23-48-33-12-3-2-11-31(33)37(44)45)46-38(47-36(24)27-17-15-25(22-40)16-18-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-39-34(41)13-6-14-35(42)43/h2-5,7-12,15-20,24,32,36,38,40H,6,13-14,21-23H2,1H3,(H,39,41)(H,42,43)(H,44,45)/t24-,32+,36?,38+/m0/s1
InChIKeySWBMTJQKKVXXGD-AJCUCHFCSA-N
MW669.80 g/mol
LogP7.00
Rot. Bonds14

About 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

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 (PubChem CID 6684729) has the molecular formula C38H39NO8S and a molecular weight of 669.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID6684729
Molecular FormulaC38H39NO8S
Molecular Weight669.80 g/mol
Exact Mass669.24
IUPAC Name2-[[(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
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@@H]1CSc1ccccc1C(=O)O
InChIInChI=1S/C38H39NO8S/c1-24-32(23-48-33-12-3-2-11-31(33)37(44)45)46-38(47-36(24)27-17-15-25(22-40)16-18-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-39-34(41)13-6-14-35(42)43/h2-5,7-12,15-20,24,32,36,38,40H,6,13-14,21-23H2,1H3,(H,39,41)(H,42,43)(H,44,45)/t24-,32+,36?,38+/m0/s1
InChIKeySWBMTJQKKVXXGD-AJCUCHFCSA-N
XLogP7.00
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684683
4-[[(2R,4R,5S,6S)-2-[3-[3-[(4-carboxybutanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690589
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
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
5-[[3-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3330722
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
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
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[3-[(pyridine-3-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4087109
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
2-[[(2R,4R,6S)-2-[3-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@@H]1CSc1ccccc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is SWBMTJQKKVXXGD-AJCUCHFCSA-N. The full InChI is InChI=1S/C38H39NO8S/c1-24-32(23-48-33-12-3-2-11-31(33)37(44)45)46-38(47-36(24)27-17-15-25(22-40)16-18-27)30-10-5-9-29(20-30)28-8-4-7-26(19-28)21-39-34(41)13-6-14-35(42)43/h2-5,7-12,15-20,24,32,36,38,40H,6,13-14,21-23H2,1H3,(H,39,41)(H,42,43)(H,44,45)/t24-,32+,36?,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 669.80 g/mol, XLogP of 7.00, 14 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-[3-[3-[(4-carboxybutanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).