ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate

C35H42N4O8S — CID 163792789

About ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate

ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate (PubChem CID 163792789) has the molecular formula C35H42N4O8S and a molecular weight of 678.81 g/mol. Its IUPAC name is ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate
• PubChem CID: 163792789
• Molecular Formula: C35H42N4O8S
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.27
• IUPAC Name: ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1)c1cc(OCC(=O)OCC(C)C)c2c(c1)nnn2C
• InChI: InChI=1S/C35H42N4O8S/c1-7-44-33(40)17-28(26-15-29-35(38(6)37-36-29)31(16-26)45-21-34(41)46-20-22(2)3)25-13-12-23(4)27(14-25)19-39-18-24(5)47-30-10-8-9-11-32(30)48(39,42)43/h8-16,22,24,28H,7,17-21H2,1-6H3
• InChIKey: MYFZXXMSHBDRGL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 139.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate?

The IUPAC name of ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate (CID 163792789) is ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate?

The canonical SMILES for ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2CC(C)Oc3ccccc3S2(=O)=O)c1)c1cc(OCC(=O)OCC(C)C)c2c(c1)nnn2C.

What is the InChIKey of ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate?

The InChIKey is MYFZXXMSHBDRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O8S/c1-7-44-33(40)17-28(26-15-29-35(38(6)37-36-29)31(16-26)45-21-34(41)46-20-22(2)3)25-13-12-23(4)27(14-25)19-39-18-24(5)47-30-10-8-9-11-32(30)48(39,42)43/h8-16,22,24,28H,7,17-21H2,1-6H3.

What are the key properties of ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate?

ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate has a molecular weight of 678.81 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-[1-methyl-7-[2-(2-methylpropoxy)-2-oxoethoxy]benzotriazol-5-yl]propanoate is sourced from PubChem (CID 163792789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).