methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate

C35H39N3O7S — CID 122610505

About methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate

methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate (PubChem CID 122610505) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate
• PubChem CID: 122610505
• Molecular Formula: C35H39N3O7S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.25
• IUPAC Name: methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NC(CNC(=O)OC(C)(C)C)Cc4ccccc4)c3)c2)c1
• InChI: InChI=1S/C35H39N3O7S/c1-35(2,3)45-34(40)36-23-30(19-24-11-7-6-8-12-24)37-28-15-10-16-29(22-28)38-46(41,42)32-21-26(17-18-31(32)43-4)25-13-9-14-27(20-25)33(39)44-5/h6-18,20-22,30,37-38H,19,23H2,1-5H3,(H,36,40)
• InChIKey: TYUQDEXLMCOVAM-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate?

The IUPAC name of methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate (CID 122610505) is methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate.

What is the SMILES notation for methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate?

The canonical SMILES for methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(OC)c(S(=O)(=O)Nc3cccc(NC(CNC(=O)OC(C)(C)C)Cc4ccccc4)c3)c2)c1.

What is the InChIKey of methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate?

The InChIKey is TYUQDEXLMCOVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-35(2,3)45-34(40)36-23-30(19-24-11-7-6-8-12-24)37-28-15-10-16-29(22-28)38-46(41,42)32-21-26(17-18-31(32)43-4)25-13-9-14-27(20-25)33(39)44-5/h6-18,20-22,30,37-38H,19,23H2,1-5H3,(H,36,40).

What are the key properties of methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate?

methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate has a molecular weight of 645.78 g/mol, XLogP of 6.50, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate is sourced from PubChem (CID 122610505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).