tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate

C22H35N5O8S — CID 178003324

IUPACtert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
SMILESCCOON=S(C)CCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O8S/c1-6-33-35-26-36(5)13-9-12-32-18-15-16(20(23)28)14-17(27(30)31)19(18)24-10-7-8-11-25-21(29)34-22(2,3)4/h7-8,14-15,24H,6,9-13H2,1-5H3,(H2,23,28)(H,25,29)/b8-7+
InChIKeyFABFXACPADPQTK-BQYQJAHWSA-N
MW529.62 g/mol
LogP3.27
Rot. Bonds15

About tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate (PubChem CID 178003324) has the molecular formula C22H35N5O8S and a molecular weight of 529.62 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
PubChem CID178003324
Molecular FormulaC22H35N5O8S
Molecular Weight529.62 g/mol
Exact Mass529.22
IUPAC Nametert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate
SMILESCCOON=S(C)CCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O8S/c1-6-33-35-26-36(5)13-9-12-32-18-15-16(20(23)28)14-17(27(30)31)19(18)24-10-7-8-11-25-21(29)34-22(2,3)4/h7-8,14-15,24H,6,9-13H2,1-5H3,(H2,23,28)(H,25,29)/b8-7+
InChIKeyFABFXACPADPQTK-BQYQJAHWSA-N
XLogP3.27
TPSA176.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
tert-butyl N-[3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl]carbamate
CID 148838118
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
CID 131986627
ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
CID 154942348
tert-butyl N-[3-[5-carbamoyl-3-nitro-2-[[(E)-4-(2-nitro-4-sulfamoylanilino)but-2-enyl]amino]phenoxy]propyl]-N-methylcarbamate
CID 170571335
tert-butyl 4-[3-[2-[[(E)-4-(2-amino-4-methoxycarbonylanilino)but-2-enyl]amino]-5-carbamoyl-3-nitrophenoxy]propyl]piperazine-1-carboxylate
CID 176638323
tert-butyl N-[(E)-5-(2-butoxy-4-carbamoylphenyl)pent-2-enyl]carbamate
CID 157156120
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
CID 151891872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate (CID 178003324) is tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate is CCOON=S(C)CCCOc1cc(C(N)=O)cc([N+](=O)[O-])c1NC/C=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate?
The InChIKey is FABFXACPADPQTK-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H35N5O8S/c1-6-33-35-26-36(5)13-9-12-32-18-15-16(20(23)28)14-17(27(30)31)19(18)24-10-7-8-11-25-21(29)34-22(2,3)4/h7-8,14-15,24H,6,9-13H2,1-5H3,(H2,23,28)(H,25,29)/b8-7+.
What are the key properties of tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate has a molecular weight of 529.62 g/mol, XLogP of 3.27, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[4-carbamoyl-2-[3-(N-ethylperoxy-S-methylsulfinimidoyl)propoxy]-6-nitroanilino]but-2-enyl]carbamate is sourced from PubChem (CID 178003324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).