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

C40H44N2O7S — CID 6696151

IUPAC4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C40H44N2O7S/c1-27(44)41-21-4-2-3-8-38(45)42-24-29-6-5-7-34(22-29)30-13-15-33(16-14-30)40-48-35(26-50-36-19-17-32(18-20-36)39(46)47)23-37(49-40)31-11-9-28(25-43)10-12-31/h5-7,9-20,22,35,37,40,43H,2-4,8,21,23-26H2,1H3,(H,41,44)(H,42,45)(H,46,47)/t35-,37+,40+/m0/s1
InChIKeyLZBSBAHZJCDHEC-BHDZQOGHSA-N
MW696.87 g/mol
LogP7.19
Rot. Bonds16

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

4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696151) has the molecular formula C40H44N2O7S and a molecular weight of 696.87 g/mol. Its IUPAC name is 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID6696151
Molecular FormulaC40H44N2O7S
Molecular Weight696.87 g/mol
Exact Mass696.29
IUPAC Name4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
InChIInChI=1S/C40H44N2O7S/c1-27(44)41-21-4-2-3-8-38(45)42-24-29-6-5-7-34(22-29)30-13-15-33(16-14-30)40-48-35(26-50-36-19-17-32(18-20-36)39(46)47)23-37(49-40)31-11-9-28(25-43)10-12-31/h5-7,9-20,22,35,37,40,43H,2-4,8,21,23-26H2,1H3,(H,41,44)(H,42,45)(H,46,47)/t35-,37+,40+/m0/s1
InChIKeyLZBSBAHZJCDHEC-BHDZQOGHSA-N
XLogP7.19
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,4S,6R)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677912
4-[[2-[4-[3-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4240201
4-[[(2S,4S,6R)-2-[4-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6696147
4-[[2-[4-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4051125
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
6-acetamido-N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6699558
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
4-[[(2S,4S,6R)-2-[3-[3-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6677934
5-[[3-[4-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6674738
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 4571301
N'-hydroxy-N-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6676398
6-acetamido-N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5146251

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696151) is 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccc(C(=O)O)cc4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.
What is the InChIKey of 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is LZBSBAHZJCDHEC-BHDZQOGHSA-N. The full InChI is InChI=1S/C40H44N2O7S/c1-27(44)41-21-4-2-3-8-38(45)42-24-29-6-5-7-34(22-29)30-13-15-33(16-14-30)40-48-35(26-50-36-19-17-32(18-20-36)39(46)47)23-37(49-40)31-11-9-28(25-43)10-12-31/h5-7,9-20,22,35,37,40,43H,2-4,8,21,23-26H2,1H3,(H,41,44)(H,42,45)(H,46,47)/t35-,37+,40+/m0/s1.
What are the key properties of 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 696.87 g/mol, XLogP of 7.19, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).