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

C41H46N2O7S — CID 6690431

IUPAC2-[[(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
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4ccccc4C(=O)O)O3)cc2)c1
InChIInChI=1S/C41H46N2O7S/c1-27-36(26-51-37-12-6-5-11-35(37)40(47)48)49-41(50-39(27)32-16-14-29(25-44)15-17-32)33-20-18-31(19-21-33)34-10-8-9-30(23-34)24-43-38(46)13-4-3-7-22-42-28(2)45/h5-6,8-12,14-21,23,27,36,39,41,44H,3-4,7,13,22,24-26H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/t27-,36+,39?,41+/m1/s1
InChIKeyYMEFXPXNKMWKRM-NXADILPXSA-N
MW710.89 g/mol
LogP7.44
Rot. Bonds16

About 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

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 (PubChem CID 6690431) has the molecular formula C41H46N2O7S and a molecular weight of 710.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID6690431
Molecular FormulaC41H46N2O7S
Molecular Weight710.89 g/mol
Exact Mass710.30
IUPAC Name2-[[(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
SMILESCC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4ccccc4C(=O)O)O3)cc2)c1
InChIInChI=1S/C41H46N2O7S/c1-27-36(26-51-37-12-6-5-11-35(37)40(47)48)49-41(50-39(27)32-16-14-29(25-44)15-17-32)33-20-18-31(19-21-33)34-10-8-9-30(23-34)24-43-38(46)13-4-3-7-22-42-28(2)45/h5-6,8-12,14-21,23,27,36,39,41,44H,3-4,7,13,22,24-26H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/t27-,36+,39?,41+/m1/s1
InChIKeyYMEFXPXNKMWKRM-NXADILPXSA-N
XLogP7.44
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3609068
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-[[(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
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-[[2-[3-[3-[(3-carboxypropanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4247840
6-acetamido-N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6688591
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
6-acetamido-N-[[3-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 3606751
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
6-acetamido-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexanamide
CID 4583030
6-acetamido-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 5163803
6-acetamido-N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6692155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3OC(c4ccc(CO)cc4)[C@H](C)[C@H](CSc4ccccc4C(=O)O)O3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is YMEFXPXNKMWKRM-NXADILPXSA-N. The full InChI is InChI=1S/C41H46N2O7S/c1-27-36(26-51-37-12-6-5-11-35(37)40(47)48)49-41(50-39(27)32-16-14-29(25-44)15-17-32)33-20-18-31(19-21-33)34-10-8-9-30(23-34)24-43-38(46)13-4-3-7-22-42-28(2)45/h5-6,8-12,14-21,23,27,36,39,41,44H,3-4,7,13,22,24-26H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/t27-,36+,39?,41+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 710.89 g/mol, XLogP of 7.44, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6690431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).