tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate

C36H55N3O7S — CID 10233536

IUPACtert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate
SMILESCC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)CNC(=O)OC(C)(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C36H55N3O7S/c1-20(2)25-14-27(21(3)4)31(28(15-25)22(5)6)18-32(40)39-47(43,44)46-34-29(23(7)8)16-26(17-30(34)24(9)10)38-33(41)19-37-35(42)45-36(11,12)13/h14-17,20-24H,18-19H2,1-13H3,(H,37,42)(H,38,41)(H,39,40)
InChIKeyMGDAVSUKAYJOOO-UHFFFAOYSA-N
MW673.92 g/mol
LogP7.75
Rot. Bonds13

About tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate (PubChem CID 10233536) has the molecular formula C36H55N3O7S and a molecular weight of 673.92 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate
PubChem CID10233536
Molecular FormulaC36H55N3O7S
Molecular Weight673.92 g/mol
Exact Mass673.38
IUPAC Nametert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate
SMILESCC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)CNC(=O)OC(C)(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C36H55N3O7S/c1-20(2)25-14-27(21(3)4)31(28(15-25)22(5)6)18-32(40)39-47(43,44)46-34-29(23(7)8)16-26(17-30(34)24(9)10)38-33(41)19-37-35(42)45-36(11,12)13/h14-17,20-24H,18-19H2,1-13H3,(H,37,42)(H,38,41)(H,39,40)
InChIKeyMGDAVSUKAYJOOO-UHFFFAOYSA-N
XLogP7.75
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.92
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
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tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
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tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
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tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate (CID 10233536) is tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate is CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cc(NC(=O)CNC(=O)OC(C)(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate?
The InChIKey is MGDAVSUKAYJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O7S/c1-20(2)25-14-27(21(3)4)31(28(15-25)22(5)6)18-32(40)39-47(43,44)46-34-29(23(7)8)16-26(17-30(34)24(9)10)38-33(41)19-37-35(42)45-36(11,12)13/h14-17,20-24H,18-19H2,1-13H3,(H,37,42)(H,38,41)(H,39,40).
What are the key properties of tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate has a molecular weight of 673.92 g/mol, XLogP of 7.75, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3,5-di(propan-2-yl)-4-[[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamoyloxy]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 10233536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).