ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate

C42H64N6O9S — CID 136635872

About ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 136635872) has the molecular formula C42H64N6O9S and a molecular weight of 829.07 g/mol. Its IUPAC name is ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
• PubChem CID: 136635872
• Molecular Formula: C42H64N6O9S
• Molecular Weight: 829.07 g/mol
• Exact Mass: 828.45
• IUPAC Name: ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(Cc2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
• InChI: InChI=1S/C42H64N6O9S/c1-14-55-40(52)48-20-18-47(19-21-48)36(49)34(46-58(53,54)35-32(27(4)5)24-30(26(2)3)25-33(35)28(6)7)23-29-16-15-17-31(22-29)43-37(44-38(50)56-41(8,9)10)45-39(51)57-42(11,12)13/h15-17,22,24-28,34,46H,14,18-21,23H2,1-13H3,(H2,43,44,45,50,51)
• InChIKey: QXLBMVIUBLNQAG-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 185.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.07
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate (CID 136635872) is ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(Cc2cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1.

What is the InChIKey of ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate?

The InChIKey is QXLBMVIUBLNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N6O9S/c1-14-55-40(52)48-20-18-47(19-21-48)36(49)34(46-58(53,54)35-32(27(4)5)24-30(26(2)3)25-33(35)28(6)7)23-29-16-15-17-31(22-29)43-37(44-38(50)56-41(8,9)10)45-39(51)57-42(11,12)13/h15-17,22,24-28,34,46H,14,18-21,23H2,1-13H3,(H2,43,44,45,50,51).

What are the key properties of ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate?

ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 829.07 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 136635872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).