(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

C43H43N5O6S2 — CID 6680826

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CSc4ncn[nH]4)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)cc1
InChIInChI=1S/C43H43N5O6S2/c1-29-12-22-36(23-13-29)56(51,52)48-37(24-30-8-4-2-5-9-30)41(50)44-25-31-14-20-35(21-15-31)42-53-38(27-55-43-45-28-46-47-43)39(33-10-6-3-7-11-33)40(54-42)34-18-16-32(26-49)17-19-34/h2-23,28,37-40,42,48-49H,24-27H2,1H3,(H,44,50)(H,45,46,47)/t37-,38-,39-,40+,42?/m1/s1
InChIKeyNCEXVCVDLPUPJI-PDTMBJOLSA-N
MW789.98 g/mol
LogP6.54
Rot. Bonds15

About (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

(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 (PubChem CID 6680826) has the molecular formula C43H43N5O6S2 and a molecular weight of 789.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6680826
Molecular FormulaC43H43N5O6S2
Molecular Weight789.98 g/mol
Exact Mass789.27
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CSc4ncn[nH]4)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)cc1
InChIInChI=1S/C43H43N5O6S2/c1-29-12-22-36(23-13-29)56(51,52)48-37(24-30-8-4-2-5-9-30)41(50)44-25-31-14-20-35(21-15-31)42-53-38(27-55-43-45-28-46-47-43)39(33-10-6-3-7-11-33)40(54-42)34-18-16-32(26-49)17-19-34/h2-23,28,37-40,42,48-49H,24-27H2,1H3,(H,44,50)(H,45,46,47)/t37-,38-,39-,40+,42?/m1/s1
InChIKeyNCEXVCVDLPUPJI-PDTMBJOLSA-N
XLogP6.54
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 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-[[(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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680496
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4144874
[(2S)-1-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6680819
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
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3527434
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4287243
N-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 5066892
(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-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6688379
N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4052796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C3O[C@H](CSc4ncn[nH]4)[C@@H](c4ccccc4)[C@H](c4ccc(CO)cc4)O3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is NCEXVCVDLPUPJI-PDTMBJOLSA-N. The full InChI is InChI=1S/C43H43N5O6S2/c1-29-12-22-36(23-13-29)56(51,52)48-37(24-30-8-4-2-5-9-30)41(50)44-25-31-14-20-35(21-15-31)42-53-38(27-55-43-45-28-46-47-43)39(33-10-6-3-7-11-33)40(54-42)34-18-16-32(26-49)17-19-34/h2-23,28,37-40,42,48-49H,24-27H2,1H3,(H,44,50)(H,45,46,47)/t37-,38-,39-,40+,42?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 789.98 g/mol, XLogP of 6.54, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6680826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).