tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate

C22H25N3O5 — CID 71614282

IUPACtert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate
SMILESCn1cc(/C=C/C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1/C=C/C(=O)NO
InChIInChI=1S/C22H25N3O5/c1-22(2,3)30-21(28)23-17-7-5-6-16(13-17)19(26)10-8-15-12-18(25(4)14-15)9-11-20(27)24-29/h5-14,29H,1-4H3,(H,23,28)(H,24,27)/b10-8+,11-9+
InChIKeyFGYHUEDZKVNASE-GFULKKFKSA-N
MW411.46 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate

tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate (PubChem CID 71614282) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate
PubChem CID71614282
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate
SMILESCn1cc(/C=C/C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1/C=C/C(=O)NO
InChIInChI=1S/C22H25N3O5/c1-22(2,3)30-21(28)23-17-7-5-6-16(13-17)19(26)10-8-15-12-18(25(4)14-15)9-11-20(27)24-29/h5-14,29H,1-4H3,(H,23,28)(H,24,27)/b10-8+,11-9+
InChIKeyFGYHUEDZKVNASE-GFULKKFKSA-N
XLogP3.79
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-hydroxy-3-[1-methyl-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11337741
(E)-3-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 11393377
(E)-3-[1-methyl-4-[(E)-3-(3-methylphenyl)-3-oxoprop-1-enyl]pyrrol-2-yl]prop-2-enoic acid
CID 11220150
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
(E)-3-[4-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide
CID 24851072
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11232139
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-hydroxyprop-2-enamide
CID 5278571

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate (CID 71614282) is tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate is Cn1cc(/C=C/C(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1/C=C/C(=O)NO.
What is the InChIKey of tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate?
The InChIKey is FGYHUEDZKVNASE-GFULKKFKSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2,3)30-21(28)23-17-7-5-6-16(13-17)19(26)10-8-15-12-18(25(4)14-15)9-11-20(27)24-29/h5-14,29H,1-4H3,(H,23,28)(H,24,27)/b10-8+,11-9+.
What are the key properties of tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate?
tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(E)-3-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-1-methylpyrrol-3-yl]prop-2-enoyl]phenyl]carbamate is sourced from PubChem (CID 71614282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).