(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

C37H39N5O6S2 — CID 6680496

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncn[nH]4)O3)c2)cc1
InChIInChI=1S/C37H39N5O6S2/c1-24-11-17-31(18-12-24)50(45,46)42-32(19-26-7-4-3-5-8-26)35(44)40-30-10-6-9-29(20-30)36-47-33(22-49-37-38-23-39-41-37)25(2)34(48-36)28-15-13-27(21-43)14-16-28/h3-18,20,23,25,32-34,36,42-43H,19,21-22H2,1-2H3,(H,40,44)(H,38,39,41)/t25-,32+,33+,34?,36?/m0/s1
InChIKeyMYEOKHFOOBZKTA-IESVFAFHSA-N
MW713.88 g/mol
LogP5.72
Rot. Bonds13

About (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

(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 (PubChem CID 6680496) has the molecular formula C37H39N5O6S2 and a molecular weight of 713.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6680496
Molecular FormulaC37H39N5O6S2
Molecular Weight713.88 g/mol
Exact Mass713.23
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncn[nH]4)O3)c2)cc1
InChIInChI=1S/C37H39N5O6S2/c1-24-11-17-31(18-12-24)50(45,46)42-32(19-26-7-4-3-5-8-26)35(44)40-30-10-6-9-29(20-30)36-47-33(22-49-37-38-23-39-41-37)25(2)34(48-36)28-15-13-27(21-43)14-16-28/h3-18,20,23,25,32-34,36,42-43H,19,21-22H2,1-2H3,(H,40,44)(H,38,39,41)/t25-,32+,33+,34?,36?/m0/s1
InChIKeyMYEOKHFOOBZKTA-IESVFAFHSA-N
XLogP5.72
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6682131
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
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
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
(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-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680826
(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
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-[(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
(2R)-N-[3-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6689689
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncn[nH]4)O3)c2)cc1.
What is the InChIKey of (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?
The InChIKey is MYEOKHFOOBZKTA-IESVFAFHSA-N. The full InChI is InChI=1S/C37H39N5O6S2/c1-24-11-17-31(18-12-24)50(45,46)42-32(19-26-7-4-3-5-8-26)35(44)40-30-10-6-9-29(20-30)36-47-33(22-49-37-38-23-39-41-37)25(2)34(48-36)28-15-13-27(21-43)14-16-28/h3-18,20,23,25,32-34,36,42-43H,19,21-22H2,1-2H3,(H,40,44)(H,38,39,41)/t25-,32+,33+,34?,36?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 713.88 g/mol, XLogP of 5.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6680496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).