N-[[2-[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]quinoxaline-2-carboxamide

C42H37N7O5S — CID 6692171

IUPACN-[[2-[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]quinoxaline-2-carboxamide
SMILESC[C@@H]1[C@H](CSc2nnnn2-c2ccc(O)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3cnc4ccccc4n3)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C42H37N7O5S/c1-26-38(25-55-42-46-47-48-49(42)32-18-20-33(51)21-19-32)53-41(54-39(26)29-12-10-27(24-50)11-13-29)30-16-14-28(15-17-30)34-7-3-2-6-31(34)22-44-40(52)37-23-43-35-8-4-5-9-36(35)45-37/h2-21,23,26,38-39,41,50-51H,22,24-25H2,1H3,(H,44,52)/t26-,38+,39+,41+/m1/s1
InChIKeyRQRMSBOAFMZOME-HSKGHLPZSA-N
MW751.87 g/mol
LogP6.98
Rot. Bonds11

About N-[[2-[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]quinoxaline-2-carboxamide

N-[[2-[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]quinoxaline-2-carboxamide (PubChem CID 6692171) has the molecular formula C42H37N7O5S and a molecular weight of 751.87 g/mol. Its IUPAC name is N-[[2-[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]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[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]quinoxaline-2-carboxamide
PubChem CID6692171
Molecular FormulaC42H37N7O5S
Molecular Weight751.87 g/mol
Exact Mass751.26
IUPAC NameN-[[2-[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]quinoxaline-2-carboxamide
SMILESC[C@@H]1[C@H](CSc2nnnn2-c2ccc(O)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3cnc4ccccc4n3)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C42H37N7O5S/c1-26-38(25-55-42-46-47-48-49(42)32-18-20-33(51)21-19-32)53-41(54-39(26)29-12-10-27(24-50)11-13-29)30-16-14-28(15-17-30)34-7-3-2-6-31(34)22-44-40(52)37-23-43-35-8-4-5-9-36(35)45-37/h2-21,23,26,38-39,41,50-51H,22,24-25H2,1H3,(H,44,52)/t26-,38+,39+,41+/m1/s1
InChIKeyRQRMSBOAFMZOME-HSKGHLPZSA-N
XLogP6.98
TPSA157.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.87
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[[2-[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]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[[2-[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]benzamide
CID 6692165
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6686402
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6691573
4-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6686428
2-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6686430
N-[[2-[4-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6687460
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzamide
CID 6686373
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6683185
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6686396
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6705422
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6686080
2,3,4,5,6-pentafluoro-N-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6688949

Frequently Asked Questions

What is the IUPAC name of N-[[2-[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]quinoxaline-2-carboxamide?
The IUPAC name of N-[[2-[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]quinoxaline-2-carboxamide (CID 6692171) is N-[[2-[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]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[2-[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]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[2-[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]quinoxaline-2-carboxamide is C[C@@H]1[C@H](CSc2nnnn2-c2ccc(O)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)c3cnc4ccccc4n3)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[2-[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]quinoxaline-2-carboxamide?
The InChIKey is RQRMSBOAFMZOME-HSKGHLPZSA-N. The full InChI is InChI=1S/C42H37N7O5S/c1-26-38(25-55-42-46-47-48-49(42)32-18-20-33(51)21-19-32)53-41(54-39(26)29-12-10-27(24-50)11-13-29)30-16-14-28(15-17-30)34-7-3-2-6-31(34)22-44-40(52)37-23-43-35-8-4-5-9-36(35)45-37/h2-21,23,26,38-39,41,50-51H,22,24-25H2,1H3,(H,44,52)/t26-,38+,39+,41+/m1/s1.
What are the key properties of N-[[2-[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]quinoxaline-2-carboxamide?
N-[[2-[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]quinoxaline-2-carboxamide has a molecular weight of 751.87 g/mol, XLogP of 6.98, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[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]quinoxaline-2-carboxamide is sourced from PubChem (CID 6692171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).