tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate

C31H60N4O12S — CID 176737557

About tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate (PubChem CID 176737557) has the molecular formula C31H60N4O12S and a molecular weight of 712.90 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 176737557
• Molecular Formula: C31H60N4O12S
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.39
• IUPAC Name: tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate
• SMILES: C#CCOCCOCCOCCOCCNS(=O)(=O)N(CCOCCN(C)C(=O)OC(C)(C)C)CCOCCN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H60N4O12S/c1-10-16-40-22-24-44-26-27-45-25-23-41-17-11-32-48(38,39)35(14-20-42-18-12-33(8)28(36)46-30(2,3)4)15-21-43-19-13-34(9)29(37)47-31(5,6)7/h1,32H,11-27H2,2-9H3
• InChIKey: VLKRGSGPKPPURF-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 163.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.90
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate (CID 176737557) is tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate is C#CCOCCOCCOCCOCCNS(=O)(=O)N(CCOCCN(C)C(=O)OC(C)(C)C)CCOCCN(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate?

The InChIKey is VLKRGSGPKPPURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N4O12S/c1-10-16-40-22-24-44-26-27-45-25-23-41-17-11-32-48(38,39)35(14-20-42-18-12-33(8)28(36)46-30(2,3)4)15-21-43-19-13-34(9)29(37)47-31(5,6)7/h1,32H,11-27H2,2-9H3.

What are the key properties of tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 712.90 g/mol, XLogP of 1.59, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfamoyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176737557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).