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

C41H41N3O8S2 — CID 6680639

IUPAC2-[[(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
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncccc4C(=O)O)O3)c2)cc1
InChIInChI=1S/C41H41N3O8S2/c1-26-13-19-33(20-14-26)54(49,50)44-35(22-28-8-4-3-5-9-28)38(46)43-32-11-6-10-31(23-32)41-51-36(25-53-39-34(40(47)48)12-7-21-42-39)27(2)37(52-41)30-17-15-29(24-45)16-18-30/h3-21,23,27,35-37,41,44-45H,22,24-25H2,1-2H3,(H,43,46)(H,47,48)/t27-,35+,36+,37?,41?/m0/s1
InChIKeyBXKINZHHXCGJII-IJNFZTCHSA-N
MW767.93 g/mol
LogP6.69
Rot. Bonds14

About 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

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 (PubChem CID 6680639) has the molecular formula C41H41N3O8S2 and a molecular weight of 767.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID6680639
Molecular FormulaC41H41N3O8S2
Molecular Weight767.93 g/mol
Exact Mass767.23
IUPAC Name2-[[(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
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncccc4C(=O)O)O3)c2)cc1
InChIInChI=1S/C41H41N3O8S2/c1-26-13-19-33(20-14-26)54(49,50)44-35(22-28-8-4-3-5-9-28)38(46)43-32-11-6-10-31(23-32)41-51-36(25-53-39-34(40(47)48)12-7-21-42-39)27(2)37(52-41)30-17-15-29(24-45)16-18-30/h3-21,23,27,35-37,41,44-45H,22,24-25H2,1-2H3,(H,43,46)(H,47,48)/t27-,35+,36+,37?,41?/m0/s1
InChIKeyBXKINZHHXCGJII-IJNFZTCHSA-N
XLogP6.69
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6690678
(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
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
(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-[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
2-[[(4S,5S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[[(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]methyl]phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680969
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680650
(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-[[(2R,4R,5S,6S)-2-(3-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6690602
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncccc4C(=O)O)O3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is BXKINZHHXCGJII-IJNFZTCHSA-N. The full InChI is InChI=1S/C41H41N3O8S2/c1-26-13-19-33(20-14-26)54(49,50)44-35(22-28-8-4-3-5-9-28)38(46)43-32-11-6-10-31(23-32)41-51-36(25-53-39-34(40(47)48)12-7-21-42-39)27(2)37(52-41)30-17-15-29(24-45)16-18-30/h3-21,23,27,35-37,41,44-45H,22,24-25H2,1-2H3,(H,43,46)(H,47,48)/t27-,35+,36+,37?,41?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 767.93 g/mol, XLogP of 6.69, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6680639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).