3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid

C33H40N6O6S — CID 146372593

IUPAC3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCc1ncc(C(c2ccc3c(nnn3C3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(O)O
InChIInChI=1S/C33H40N6O6S/c1-20-25(9-10-26-29(20)36-37-39(26)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)35-17-22)18-38-19-33(11-14-44-15-12-33)45-30-27(46(38,42)43)6-5-13-34-30/h5-6,9-10,13,16-17,24,28,42-43H,7-8,11-12,14-15,18-19H2,1-4H3,(H,40,41)
InChIKeyJEOKVANPQJHZRL-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.88
Rot. Bonds7

About 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid

3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 146372593) has the molecular formula C33H40N6O6S and a molecular weight of 648.79 g/mol. Its IUPAC name is 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
PubChem CID146372593
Molecular FormulaC33H40N6O6S
Molecular Weight648.79 g/mol
Exact Mass648.27
IUPAC Name3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCc1ncc(C(c2ccc3c(nnn3C3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(O)O
InChIInChI=1S/C33H40N6O6S/c1-20-25(9-10-26-29(20)36-37-39(26)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)35-17-22)18-38-19-33(11-14-44-15-12-33)45-30-27(46(38,42)43)6-5-13-34-30/h5-6,9-10,13,16-17,24,28,42-43H,7-8,11-12,14-15,18-19H2,1-4H3,(H,40,41)
InChIKeyJEOKVANPQJHZRL-UHFFFAOYSA-N
XLogP5.88
TPSA155.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid (CID 146372593) is 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid is Cc1ncc(C(c2ccc3c(nnn3C3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(O)O.
What is the InChIKey of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
The InChIKey is JEOKVANPQJHZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6S/c1-20-25(9-10-26-29(20)36-37-39(26)24-7-8-24)28(32(3,4)31(40)41)22-16-23(21(2)35-17-22)18-38-19-33(11-14-44-15-12-33)45-30-27(46(38,42)43)6-5-13-34-30/h5-6,9-10,13,16-17,24,28,42-43H,7-8,11-12,14-15,18-19H2,1-4H3,(H,40,41).
What are the key properties of 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid?
3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 648.79 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[5-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-6-methyl-3-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146372593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).