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

C30H42N4O4S2 — CID 118733282

IUPAC(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCC(C)(C)c1ccc(C/C(=N/O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C(C)(C)C)cc2)=N/O)cc1
InChIInChI=1S/C30H42N4O4S2/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+
InChIKeySHKOWKDXZWWKAM-OEDDBACWSA-N
MW586.82 g/mol
LogP5.34
Rot. Bonds13

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

(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 118733282) has the molecular formula C30H42N4O4S2 and a molecular weight of 586.82 g/mol. Its IUPAC name is (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID118733282
Molecular FormulaC30H42N4O4S2
Molecular Weight586.82 g/mol
Exact Mass586.26
IUPAC Name(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESCC(C)(C)c1ccc(C/C(=N/O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C(C)(C)C)cc2)=N/O)cc1
InChIInChI=1S/C30H42N4O4S2/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+
InChIKeySHKOWKDXZWWKAM-OEDDBACWSA-N
XLogP5.34
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 118733282) is (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is CC(C)(C)c1ccc(C/C(=N/O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C(C)(C)C)cc2)=N/O)cc1.
What is the InChIKey of (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is SHKOWKDXZWWKAM-OEDDBACWSA-N. The full InChI is InChI=1S/C30H42N4O4S2/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 (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 586.82 g/mol, XLogP of 5.34, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 118733282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).