benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate

C33H32N4O5 — CID 54437202

IUPACbenzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)OCc3ccccc3)cc2NC(=O)c2cccc(C(N)=NO)c2)cc1
InChIInChI=1S/C33H32N4O5/c1-33(2,3)26-15-12-22(13-16-26)30(38)35-27-17-14-25(32(40)42-20-21-8-5-4-6-9-21)19-28(27)36-31(39)24-11-7-10-23(18-24)29(34)37-41/h4-19,41H,20H2,1-3H3,(H2,34,37)(H,35,38)(H,36,39)
InChIKeyWLOMQQPJUGYQFT-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.94
Rot. Bonds8

About benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate

benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate (PubChem CID 54437202) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate
PubChem CID54437202
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Namebenzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)OCc3ccccc3)cc2NC(=O)c2cccc(C(N)=NO)c2)cc1
InChIInChI=1S/C33H32N4O5/c1-33(2,3)26-15-12-22(13-16-26)30(38)35-27-17-14-25(32(40)42-20-21-8-5-4-6-9-21)19-28(27)36-31(39)24-11-7-10-23(18-24)29(34)37-41/h4-19,41H,20H2,1-3H3,(H2,34,37)(H,35,38)(H,36,39)
InChIKeyWLOMQQPJUGYQFT-UHFFFAOYSA-N
XLogP5.94
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

benzyl 3-[(4-tert-butylbenzoyl)amino]-4-[(3-cyanobenzoyl)amino]benzoate
CID 10697536
benzyl 2-[4-[[3-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3-[(4-propan-2-ylbenzoyl)amino]phenoxy]acetate
CID 10627063
N-[2-[(4-ethoxybenzoyl)amino]phenyl]-3-(N'-hydroxycarbamimidoyl)benzamide
CID 85199807
benzyl 3-tert-butylbenzoate
CID 59132221
4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride
CID 169427912
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate?
The IUPAC name of benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate (CID 54437202) is benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate?
The canonical SMILES for benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)OCc3ccccc3)cc2NC(=O)c2cccc(C(N)=NO)c2)cc1.
What is the InChIKey of benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate?
The InChIKey is WLOMQQPJUGYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-33(2,3)26-15-12-22(13-16-26)30(38)35-27-17-14-25(32(40)42-20-21-8-5-4-6-9-21)19-28(27)36-31(39)24-11-7-10-23(18-24)29(34)37-41/h4-19,41H,20H2,1-3H3,(H2,34,37)(H,35,38)(H,36,39).
What are the key properties of benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate?
benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate has a molecular weight of 564.64 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-tert-butylbenzoyl)amino]-3-[[3-(N'-hydroxycarbamimidoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 54437202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).