3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid

C40H51N7O8S — CID 146372421

About 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid

3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid (PubChem CID 146372421) has the molecular formula C40H51N7O8S and a molecular weight of 789.96 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid
• PubChem CID: 146372421
• Molecular Formula: C40H51N7O8S
• Molecular Weight: 789.96 g/mol
• Exact Mass: 789.35
• IUPAC Name: 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid
• SMILES: Cc1ccc(C(c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)nc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O
• InChI: InChI=1S/C40H51N7O8S/c1-26-5-9-30(35(39(3,4)38(48)49)29-8-10-32-36(27(29)2)43-44-47(32)23-28-6-7-28)41-31(26)24-46-25-40(13-18-52-19-14-40)55-37-33(56(46,50)51)11-12-34(42-37)54-22-17-45-15-20-53-21-16-45/h5,8-12,28,35H,6-7,13-25H2,1-4H3,(H,48,49)
• InChIKey: RQIPWZHHOWQZJE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 171.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.96
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid (CID 146372421) is 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid is Cc1ccc(C(c2ccc3c(nnn3CC3CC3)c2C)C(C)(C)C(=O)O)nc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O.

What is the InChIKey of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

The InChIKey is RQIPWZHHOWQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O8S/c1-26-5-9-30(35(39(3,4)38(48)49)29-8-10-32-36(27(29)2)43-44-47(32)23-28-6-7-28)41-31(26)24-46-25-40(13-18-52-19-14-40)55-37-33(56(46,50)51)11-12-34(42-37)54-22-17-45-15-20-53-21-16-45/h5,8-12,28,35H,6-7,13-25H2,1-4H3,(H,48,49).

What are the key properties of 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid?

3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid has a molecular weight of 789.96 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-2,2-dimethyl-3-[5-methyl-6-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 146372421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).