2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C42H42N2O8S2 — CID 4577629

IUPAC2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(C3OC(CSc4ccccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)c2)cc1
InChIInChI=1S/C42H42N2O8S2/c1-27-15-21-34(22-16-27)54(49,50)44-36(23-29-9-4-3-5-10-29)40(46)43-33-12-8-11-32(24-33)42-51-37(26-53-38-14-7-6-13-35(38)41(47)48)28(2)39(52-42)31-19-17-30(25-45)18-20-31/h3-22,24,28,36-37,39,42,44-45H,23,25-26H2,1-2H3,(H,43,46)(H,47,48)
InChIKeyZLSUTCTTWVIJCQ-UHFFFAOYSA-N
MW766.94 g/mol
LogP7.30
Rot. Bonds14

About 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4577629) has the molecular formula C42H42N2O8S2 and a molecular weight of 766.94 g/mol. Its IUPAC name is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID4577629
Molecular FormulaC42H42N2O8S2
Molecular Weight766.94 g/mol
Exact Mass766.24
IUPAC Name2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(C3OC(CSc4ccccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)c2)cc1
InChIInChI=1S/C42H42N2O8S2/c1-27-15-21-34(22-16-27)54(49,50)44-36(23-29-9-4-3-5-10-29)40(46)43-33-12-8-11-32(24-33)42-51-37(26-53-38-14-7-6-13-35(38)41(47)48)28(2)39(52-42)31-19-17-30(25-45)18-20-31/h3-22,24,28,36-37,39,42,44-45H,23,25-26H2,1-2H3,(H,43,46)(H,47,48)
InChIKeyZLSUTCTTWVIJCQ-UHFFFAOYSA-N
XLogP7.30
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680639
N-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3479034
N-[3-[4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3253922
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680496
(2R)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688654
(2R)-N-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6687507
2-[[(2S,4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6704653
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680661
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3363594
(2R)-N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6681222
(2R)-N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6705313
(2R)-N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6681233

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4577629) is 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cccc(C3OC(CSc4ccccc4C(=O)O)C(C)C(c4ccc(CO)cc4)O3)c2)cc1.
What is the InChIKey of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is ZLSUTCTTWVIJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O8S2/c1-27-15-21-34(22-16-27)54(49,50)44-36(23-29-9-4-3-5-10-29)40(46)43-33-12-8-11-32(24-33)42-51-37(26-53-38-14-7-6-13-35(38)41(47)48)28(2)39(52-42)31-19-17-30(25-45)18-20-31/h3-22,24,28,36-37,39,42,44-45H,23,25-26H2,1-2H3,(H,43,46)(H,47,48).
What are the key properties of 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 766.94 g/mol, XLogP of 7.30, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4577629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).