3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide

C40H42N4O3S — CID 54371371

IUPAC3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)Nc2ccc(Nc3ccccc3)cc2)cc(CSCC(=O)Nc2ccc(Nc3ccccc3)cc2)c1O
InChIInChI=1S/C40H42N4O3S/c1-40(2,3)36-25-28(14-23-37(45)43-34-19-15-32(16-20-34)41-30-10-6-4-7-11-30)24-29(39(36)47)26-48-27-38(46)44-35-21-17-33(18-22-35)42-31-12-8-5-9-13-31/h4-13,15-22,24-25,41-42,47H,14,23,26-27H2,1-3H3,(H,43,45)(H,44,46)
InChIKeyUTLFIAQOWJOYHZ-UHFFFAOYSA-N
MW658.87 g/mol
LogP9.62
Rot. Bonds13

About 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide

3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide (PubChem CID 54371371) has the molecular formula C40H42N4O3S and a molecular weight of 658.87 g/mol. Its IUPAC name is 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide.

Molecular Properties

Compound Name3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide
PubChem CID54371371
Molecular FormulaC40H42N4O3S
Molecular Weight658.87 g/mol
Exact Mass658.30
IUPAC Name3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)Nc2ccc(Nc3ccccc3)cc2)cc(CSCC(=O)Nc2ccc(Nc3ccccc3)cc2)c1O
InChIInChI=1S/C40H42N4O3S/c1-40(2,3)36-25-28(14-23-37(45)43-34-19-15-32(16-20-34)41-30-10-6-4-7-11-30)24-29(39(36)47)26-48-27-38(46)44-35-21-17-33(18-22-35)42-31-12-8-5-9-13-31/h4-13,15-22,24-25,41-42,47H,14,23,26-27H2,1-3H3,(H,43,45)(H,44,46)
InChIKeyUTLFIAQOWJOYHZ-UHFFFAOYSA-N
XLogP9.62
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 59.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide?
The IUPAC name of 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide (CID 54371371) is 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide.
What is the SMILES notation for 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide?
The canonical SMILES for 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide is CC(C)(C)c1cc(CCC(=O)Nc2ccc(Nc3ccccc3)cc2)cc(CSCC(=O)Nc2ccc(Nc3ccccc3)cc2)c1O.
What is the InChIKey of 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide?
The InChIKey is UTLFIAQOWJOYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O3S/c1-40(2,3)36-25-28(14-23-37(45)43-34-19-15-32(16-20-34)41-30-10-6-4-7-11-30)24-29(39(36)47)26-48-27-38(46)44-35-21-17-33(18-22-35)42-31-12-8-5-9-13-31/h4-13,15-22,24-25,41-42,47H,14,23,26-27H2,1-3H3,(H,43,45)(H,44,46).
What are the key properties of 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide?
3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide has a molecular weight of 658.87 g/mol, XLogP of 9.62, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-anilinoanilino)-2-oxoethyl]sulfanylmethyl]-5-tert-butyl-4-hydroxyphenyl]-N-(4-anilinophenyl)propanamide is sourced from PubChem (CID 54371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).