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

C35H43N5O6S — CID 146372275

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

3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 146372275) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 146372275
• Molecular Formula: C35H43N5O6S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.29
• IUPAC Name: 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
• SMILES: Cc1ccc(C(c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(O)O
• InChI: InChI=1S/C35H43N5O6S/c1-22-7-10-25(30(34(3,4)33(41)42)27-11-12-28-31(23(27)2)37-38-40(28)19-24-8-9-24)18-26(22)20-39-21-35(13-16-45-17-14-35)46-32-29(47(39,43)44)6-5-15-36-32/h5-7,10-12,15,18,24,30,43-44H,8-9,13-14,16-17,19-21H2,1-4H3,(H,41,42)
• InChIKey: OKGYJEFADVCGDW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 143.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 146372275) is 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc(C(c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(O)O.

What is the InChIKey of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

The InChIKey is OKGYJEFADVCGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-22-7-10-25(30(34(3,4)33(41)42)27-11-12-28-31(23(27)2)37-38-40(28)19-24-8-9-24)18-26(22)20-39-21-35(13-16-45-17-14-35)46-32-29(47(39,43)44)6-5-15-36-32/h5-7,10-12,15,18,24,30,43-44H,8-9,13-14,16-17,19-21H2,1-4H3,(H,41,42).

What are the key properties of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?

3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 661.83 g/mol, XLogP of 6.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146372275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).