About tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate (PubChem CID 91556352) has the molecular formula C30H35N3O7S
and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate |
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| PubChem CID | 91556352 |
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| Molecular Formula | C30H35N3O7S |
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| Molecular Weight | 581.69 g/mol |
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| Exact Mass | 581.22 |
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| IUPAC Name | tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)c2)cc1 |
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| InChI | InChI=1S/C30H35N3O7S/c1-30(2,3)39-29(35)31-20-22-10-13-24(14-11-22)25-7-6-8-26(19-25)41(36,37)33-17-16-23(21-33)12-15-27(34)32-40-28-9-4-5-18-38-28/h6-8,10-17,19,21,28H,4-5,9,18,20H2,1-3H3,(H,31,35)(H,32,34) |
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| InChIKey | XTXGJZYAOSBDGH-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 124.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.69 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate (CID 91556352) is tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2cccc(S(=O)(=O)n3ccc(C=CC(=O)NOC4CCCCO4)c3)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
The InChIKey is XTXGJZYAOSBDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-30(2,3)39-29(35)31-20-22-10-13-24(14-11-22)25-7-6-8-26(19-25)41(36,37)33-17-16-23(21-33)12-15-27(34)32-40-28-9-4-5-18-38-28/h6-8,10-17,19,21,28H,4-5,9,18,20H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91556352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).