3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid

C26H29N5O6S — CID 118169885

IUPAC3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid
SMILESCOCc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(O)O)c2)cc2n[nH]nc12
InChIInChI=1S/C26H29N5O6S/c1-16-5-6-17(10-19(16)14-31-8-9-37-26-23(38(31,34)35)4-3-7-27-26)21(13-24(32)33)18-11-20(15-36-2)25-22(12-18)28-30-29-25/h3-7,10-12,21,34-35H,8-9,13-15H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyGCUJRFWFTLKHNT-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.33
Rot. Bonds8

About 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid

3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid (PubChem CID 118169885) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid
PubChem CID118169885
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid
SMILESCOCc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(O)O)c2)cc2n[nH]nc12
InChIInChI=1S/C26H29N5O6S/c1-16-5-6-17(10-19(16)14-31-8-9-37-26-23(38(31,34)35)4-3-7-27-26)21(13-24(32)33)18-11-20(15-36-2)25-22(12-18)28-30-29-25/h3-7,10-12,21,34-35H,8-9,13-15H2,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyGCUJRFWFTLKHNT-UHFFFAOYSA-N
XLogP4.33
TPSA153.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 249
CID 146372161
US10947252, Example 251
CID 146399618
US10947252, Example 250
CID 146399696
US10144731, Example 69
CID 118170503
US10947252, Example 61
CID 146372325
US10947252, Example 174
CID 146372346
US10947252, Example 252
CID 146372487
US10947252, Example 227
CID 146372729
US10947252, Example 150
CID 146372734
US10947252, Example 395
CID 146372786
US10947252, Example 44
CID 146399197
US10947252, Example 176
CID 146399289

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid (CID 118169885) is 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid is COCc1cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ncccc4S3(O)O)c2)cc2n[nH]nc12.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid?
The InChIKey is GCUJRFWFTLKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-16-5-6-17(10-19(16)14-31-8-9-37-26-23(38(31,34)35)4-3-7-27-26)21(13-24(32)33)18-11-20(15-36-2)25-22(12-18)28-30-29-25/h3-7,10-12,21,34-35H,8-9,13-15H2,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid?
3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid has a molecular weight of 539.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[7-(methoxymethyl)-2H-benzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 118169885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).