tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate

C28H32N4O7S — CID 86621694

IUPACtert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)cc2)cn1
InChIInChI=1S/C28H32N4O7S/c1-28(2,3)38-27(34)30-24-13-10-22(18-29-24)21-8-11-23(12-9-21)40(35,36)32-16-15-20(19-32)7-14-25(33)31-39-26-6-4-5-17-37-26/h7-16,18-19,26H,4-6,17H2,1-3H3,(H,31,33)(H,29,30,34)/b14-7+
InChIKeyJIBMFMXSSMCKER-VGOFMYFVSA-N
MW568.65 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate (PubChem CID 86621694) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
PubChem CID86621694
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Nametert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)cc2)cn1
InChIInChI=1S/C28H32N4O7S/c1-28(2,3)38-27(34)30-24-13-10-22(18-29-24)21-8-11-23(12-9-21)40(35,36)32-16-15-20(19-32)7-14-25(33)31-39-26-6-4-5-17-37-26/h7-16,18-19,26H,4-6,17H2,1-3H3,(H,31,33)(H,29,30,34)/b14-7+
InChIKeyJIBMFMXSSMCKER-VGOFMYFVSA-N
XLogP4.72
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate (CID 86621694) is tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)NOC4CCCCO4)c3)cc2)cn1.
What is the InChIKey of tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
The InChIKey is JIBMFMXSSMCKER-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H32N4O7S/c1-28(2,3)38-27(34)30-24-13-10-22(18-29-24)21-8-11-23(12-9-21)40(35,36)32-16-15-20(19-32)7-14-25(33)31-39-26-6-4-5-17-37-26/h7-16,18-19,26H,4-6,17H2,1-3H3,(H,31,33)(H,29,30,34)/b14-7+.
What are the key properties of tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate has a molecular weight of 568.65 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[3-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 86621694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).