(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

C30H42N4O4Se2 — CID 142589363

IUPAC(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCC(C)(C)c1ccc(C/C(=N\O)C(=O)NCC[Se][Se]CCNC(=O)/C(Cc2ccc(C(C)(C)C)cc2)=N/O)cc1
InChIInChI=1S/C30H42N4O4Se2/c1-29(2,3)23-11-7-21(8-12-23)19-25(33-37)27(35)31-15-17-39-40-18-16-32-28(36)26(34-38)20-22-9-13-24(14-10-22)30(4,5)6/h7-14,37-38H,15-20H2,1-6H3,(H,31,35)(H,32,36)/b33-25+,34-26+
InChIKeyIBXIAWUXJAUZGT-BCEWYCLDSA-N
MW680.61 g/mol
LogP4.12
Rot. Bonds13

About (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 142589363) has the molecular formula C30H42N4O4Se2 and a molecular weight of 680.61 g/mol. Its IUPAC name is (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID142589363
Molecular FormulaC30H42N4O4Se2
Molecular Weight680.61 g/mol
Exact Mass682.15
IUPAC Name(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCC(C)(C)c1ccc(C/C(=N\O)C(=O)NCC[Se][Se]CCNC(=O)/C(Cc2ccc(C(C)(C)C)cc2)=N/O)cc1
InChIInChI=1S/C30H42N4O4Se2/c1-29(2,3)23-11-7-21(8-12-23)19-25(33-37)27(35)31-15-17-39-40-18-16-32-28(36)26(34-38)20-22-9-13-24(14-10-22)30(4,5)6/h7-14,37-38H,15-20H2,1-6H3,(H,31,35)(H,32,36)/b33-25+,34-26+
InChIKeyIBXIAWUXJAUZGT-BCEWYCLDSA-N
XLogP4.12
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.61
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(hydroxyimino)-2-phenyl-N-(2-phenylethyl)ethanamide
CID 6401233
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-naphthalen-2-ylpropanoyl]amino]ethyldiselanyl]ethyl]-3-naphthalen-2-ylpropanamide
CID 142589372
(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589376
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldiselanyl]ethyl]-3-phenylpropanamide
CID 142589380
(2E)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589383
2-hydroxyimino-3-phenyl-N-(1-phenylethyl)propanamide
CID 6835511
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155548945
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-propan-2-ylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 155554090
N-[3-[4-(3,3-diphenylpropylamino)butylamino]propyl]-N'-hydroxyoctanediamide
CID 11505708
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 118733282
(2Z)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 118733283

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (CID 142589363) is (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is CC(C)(C)c1ccc(C/C(=N\O)C(=O)NCC[Se][Se]CCNC(=O)/C(Cc2ccc(C(C)(C)C)cc2)=N/O)cc1.
What is the InChIKey of (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is IBXIAWUXJAUZGT-BCEWYCLDSA-N. The full InChI is InChI=1S/C30H42N4O4Se2/c1-29(2,3)23-11-7-21(8-12-23)19-25(33-37)27(35)31-15-17-39-40-18-16-32-28(36)26(34-38)20-22-9-13-24(14-10-22)30(4,5)6/h7-14,37-38H,15-20H2,1-6H3,(H,31,35)(H,32,36)/b33-25+,34-26+.
What are the key properties of (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 680.61 g/mol, XLogP of 4.12, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 142589363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).