tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate

C36H40N4O7S — CID 68633966

IUPACtert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C36H40N4O7S/c1-35(2,3)46-33(42)37-23-25-11-14-27(15-12-25)28-16-18-29(19-17-28)48(44,45)40-22-21-26(24-40)13-20-32(41)38-30-9-7-8-10-31(30)39-34(43)47-36(4,5)6/h7-22,24H,23H2,1-6H3,(H,37,42)(H,38,41)(H,39,43)
InChIKeyXSCBHFFDJMWURX-UHFFFAOYSA-N
MW672.80 g/mol
LogP7.42
Rot. Bonds9

About tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate (PubChem CID 68633966) has the molecular formula C36H40N4O7S and a molecular weight of 672.80 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
PubChem CID68633966
Molecular FormulaC36H40N4O7S
Molecular Weight672.80 g/mol
Exact Mass672.26
IUPAC Nametert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C36H40N4O7S/c1-35(2,3)46-33(42)37-23-25-11-14-27(15-12-25)28-16-18-29(19-17-28)48(44,45)40-22-21-26(24-40)13-20-32(41)38-30-9-7-8-10-31(30)39-34(43)47-36(4,5)6/h7-22,24H,23H2,1-6H3,(H,37,42)(H,38,41)(H,39,43)
InChIKeyXSCBHFFDJMWURX-UHFFFAOYSA-N
XLogP7.42
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate (CID 68633966) is tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
The InChIKey is XSCBHFFDJMWURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O7S/c1-35(2,3)46-33(42)37-23-25-11-14-27(15-12-25)28-16-18-29(19-17-28)48(44,45)40-22-21-26(24-40)13-20-32(41)38-30-9-7-8-10-31(30)39-34(43)47-36(4,5)6/h7-22,24H,23H2,1-6H3,(H,37,42)(H,38,41)(H,39,43).
What are the key properties of tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate has a molecular weight of 672.80 g/mol, XLogP of 7.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 68633966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).