ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate

C39H53N5O8S — CID 162464541

About ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate

ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate (PubChem CID 162464541) has the molecular formula C39H53N5O8S and a molecular weight of 751.95 g/mol. Its IUPAC name is ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
• PubChem CID: 162464541
• Molecular Formula: C39H53N5O8S
• Molecular Weight: 751.95 g/mol
• Exact Mass: 751.36
• IUPAC Name: ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)c2ccc(OCCCCCCNC(=O)OC(C)(C)C)cc2)c1)c1cc(OC)c2c(c1)nnn2C
• InChI: InChI=1S/C39H53N5O8S/c1-9-50-36(45)25-33(29-23-34-37(35(24-29)49-8)44(7)42-41-34)28-15-14-27(2)30(22-28)26-43(6)53(47,48)32-18-16-31(17-19-32)51-21-13-11-10-12-20-40-38(46)52-39(3,4)5/h14-19,22-24,33H,9-13,20-21,25-26H2,1-8H3,(H,40,46)
• InChIKey: SUPRXIGOHJSYHW-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 151.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.95
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?

The IUPAC name of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate (CID 162464541) is ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?

The canonical SMILES for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)c2ccc(OCCCCCCNC(=O)OC(C)(C)C)cc2)c1)c1cc(OC)c2c(c1)nnn2C.

What is the InChIKey of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?

The InChIKey is SUPRXIGOHJSYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O8S/c1-9-50-36(45)25-33(29-23-34-37(35(24-29)49-8)44(7)42-41-34)28-15-14-27(2)30(22-28)26-43(6)53(47,48)32-18-16-31(17-19-32)51-21-13-11-10-12-20-40-38(46)52-39(3,4)5/h14-19,22-24,33H,9-13,20-21,25-26H2,1-8H3,(H,40,46).

What are the key properties of ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate?

ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate has a molecular weight of 751.95 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[methyl-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]sulfonylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 162464541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).