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

C38H39NO8S — CID 6690589

IUPAC4-[[(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
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C38H39NO8S/c1-24-33(23-48-32-17-15-28(16-18-32)37(44)45)46-38(47-36(24)27-13-11-25(22-40)12-14-27)31-8-3-7-30(20-31)29-6-2-5-26(19-29)21-39-34(41)9-4-10-35(42)43/h2-3,5-8,11-20,24,33,36,38,40H,4,9-10,21-23H2,1H3,(H,39,41)(H,42,43)(H,44,45)/t24-,33+,36?,38+/m1/s1
InChIKeyFATCQSAADBKAFO-UVSSHPDTSA-N
MW669.80 g/mol
LogP7.00
Rot. Bonds14

About 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

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 (PubChem CID 6690589) has the molecular formula C38H39NO8S and a molecular weight of 669.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID6690589
Molecular FormulaC38H39NO8S
Molecular Weight669.80 g/mol
Exact Mass669.24
IUPAC Name4-[[(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
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C38H39NO8S/c1-24-33(23-48-32-17-15-28(16-18-32)37(44)45)46-38(47-36(24)27-13-11-25(22-40)12-14-27)31-8-3-7-30(20-31)29-6-2-5-26(19-29)21-39-34(41)9-4-10-35(42)43/h2-3,5-8,11-20,24,33,36,38,40H,4,9-10,21-23H2,1H3,(H,39,41)(H,42,43)(H,44,45)/t24-,33+,36?,38+/m1/s1
InChIKeyFATCQSAADBKAFO-UVSSHPDTSA-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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690587
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
4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684801
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
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
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
4-[[2-[4-(4-carboxybutanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4604892
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-[[(2R,4R,6S)-2-[3-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6674339
5-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 3636863
4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4131449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)O)c3)c2)O[C@H]1CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is FATCQSAADBKAFO-UVSSHPDTSA-N. The full InChI is InChI=1S/C38H39NO8S/c1-24-33(23-48-32-17-15-28(16-18-32)37(44)45)46-38(47-36(24)27-13-11-25(22-40)12-14-27)31-8-3-7-30(20-31)29-6-2-5-26(19-29)21-39-34(41)9-4-10-35(42)43/h2-3,5-8,11-20,24,33,36,38,40H,4,9-10,21-23H2,1H3,(H,39,41)(H,42,43)(H,44,45)/t24-,33+,36?,38+/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 6690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).