benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate

C33H29N3O4 — CID 10697536

IUPACbenzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C33H29N3O4/c1-33(2,3)27-15-12-24(13-16-27)30(37)36-29-19-26(32(39)40-21-22-8-5-4-6-9-22)14-17-28(29)35-31(38)25-11-7-10-23(18-25)20-34/h4-19H,21H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyZUWAEFXDILGIEZ-UHFFFAOYSA-N
MW531.61 g/mol
LogP6.72
Rot. Bonds7

About benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate

benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate (PubChem CID 10697536) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
PubChem CID10697536
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Namebenzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C33H29N3O4/c1-33(2,3)27-15-12-24(13-16-27)30(37)36-29-19-26(32(39)40-21-22-8-5-4-6-9-22)14-17-28(29)35-31(38)25-11-7-10-23(18-25)20-34/h4-19H,21H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyZUWAEFXDILGIEZ-UHFFFAOYSA-N
XLogP6.72
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate
CID 54437202
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
benzyl 3-tert-butylbenzoate
CID 59132221
3-[(3-cyanobenzoyl)amino]-4-propoxybenzoic acid
CID 110493770
(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
4-[(3-benzylbenzoyl)amino]-3-[(4-cyanophenyl)methyl]benzoic acid
CID 11648003
3-cyano-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 38562779
3-cyano-N-(2,2-diphenylpropyl)benzamide
CID 16567575
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624
propyl 3-cyanobenzoate
CID 43389575
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate?
The IUPAC name of benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate (CID 10697536) is benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate.
What is the SMILES notation for benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate?
The canonical SMILES for benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate is CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)OCc3ccccc3)ccc2NC(=O)c2cccc(C#N)c2)cc1.
What is the InChIKey of benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate?
The InChIKey is ZUWAEFXDILGIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-33(2,3)27-15-12-24(13-16-27)30(37)36-29-19-26(32(39)40-21-22-8-5-4-6-9-22)14-17-28(29)35-31(38)25-11-7-10-23(18-25)20-34/h4-19H,21H2,1-3H3,(H,35,38)(H,36,37).
What are the key properties of benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate?
benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate has a molecular weight of 531.61 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate is sourced from PubChem (CID 10697536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).