3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C29H32N4O7S — CID 67157488

IUPAC3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2ccc3c(c2)OCCN(Cc2ccccc2)S3(O)O)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C29H32N4O7S/c1-20(19-34)39-24-14-22(29(35)30-28-10-11-32(2)31-28)15-25(16-24)40-23-8-9-27-26(17-23)38-13-12-33(41(27,36)37)18-21-6-4-3-5-7-21/h3-11,14-17,20,34,36-37H,12-13,18-19H2,1-2H3,(H,30,31,35)/t20-/m0/s1
InChIKeySZPLFYGHTDLADV-FQEVSTJZSA-N
MW580.66 g/mol
LogP5.14
Rot. Bonds9

About 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 67157488) has the molecular formula C29H32N4O7S and a molecular weight of 580.66 g/mol. Its IUPAC name is 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID67157488
Molecular FormulaC29H32N4O7S
Molecular Weight580.66 g/mol
Exact Mass580.20
IUPAC Name3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2ccc3c(c2)OCCN(Cc2ccccc2)S3(O)O)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C29H32N4O7S/c1-20(19-34)39-24-14-22(29(35)30-28-10-11-32(2)31-28)15-25(16-24)40-23-8-9-27-26(17-23)38-13-12-33(41(27,36)37)18-21-6-4-3-5-7-21/h3-11,14-17,20,34,36-37H,12-13,18-19H2,1-2H3,(H,30,31,35)/t20-/m0/s1
InChIKeySZPLFYGHTDLADV-FQEVSTJZSA-N
XLogP5.14
TPSA138.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 67157488) is 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is C[C@@H](CO)Oc1cc(Oc2ccc3c(c2)OCCN(Cc2ccccc2)S3(O)O)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is SZPLFYGHTDLADV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32N4O7S/c1-20(19-34)39-24-14-22(29(35)30-28-10-11-32(2)31-28)15-25(16-24)40-23-8-9-27-26(17-23)38-13-12-33(41(27,36)37)18-21-6-4-3-5-7-21/h3-11,14-17,20,34,36-37H,12-13,18-19H2,1-2H3,(H,30,31,35)/t20-/m0/s1.
What are the key properties of 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 580.66 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-7-yl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 67157488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).