dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate

C30H33N7O6 — CID 136649422

IUPACdimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C30H33N7O6/c1-5-18(2)20-10-12-25(13-11-20)37(17-19-6-8-21(9-7-19)26(38)34-29(31)35-36-32)30(41)33-24-15-22(27(39)42-3)14-23(16-24)28(40)43-4/h6-16,18H,5,17H2,1-4H3,(H,33,41)(H4,31,32,34,35,38)
InChIKeyDJPXJMCVLUYLEU-UHFFFAOYSA-N
MW587.64 g/mol
LogP5.00
Rot. Bonds10

About dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 136649422) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
PubChem CID136649422
Molecular FormulaC30H33N7O6
Molecular Weight587.64 g/mol
Exact Mass587.25
IUPAC Namedimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate
SMILES[H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C30H33N7O6/c1-5-18(2)20-10-12-25(13-11-20)37(17-19-6-8-21(9-7-19)26(38)34-29(31)35-36-32)30(41)33-24-15-22(27(39)42-3)14-23(16-24)28(40)43-4/h6-16,18H,5,17H2,1-4H3,(H,33,41)(H4,31,32,34,35,38)
InChIKeyDJPXJMCVLUYLEU-UHFFFAOYSA-N
XLogP5.00
TPSA188.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl-[4-(3,4-dimethylhexan-3-yl)phenyl]carbamoyl]amino]-N-methylbenzamide
CID 142027503
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017628
dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629
4-[[N-[[7-amino-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027458
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
4-[[4-cyclohexyl-N-[4-(4-nitrophenyl)butanoyl]anilino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 173338116
1,3-bis(4-butan-2-ylphenyl)-1-[(4-tert-butylphenyl)methyl]-3-methylguanidine
CID 22675632
3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345
4-(aminomethyl)-N-(4-butan-2-ylphenyl)benzamide
CID 43702118
4-butan-2-ylbenzohydrazide
CID 83386529
methyl 3-[(2-bromoacetyl)amino]-5-(carbamoylcarbamoyl)benzoate
CID 24879044

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate (CID 136649422) is dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate is [H]/N=N/N=C(N)NC(=O)c1ccc(CN(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is DJPXJMCVLUYLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-5-18(2)20-10-12-25(13-11-20)37(17-19-6-8-21(9-7-19)26(38)34-29(31)35-36-32)30(41)33-24-15-22(27(39)42-3)14-23(16-24)28(40)43-4/h6-16,18H,5,17H2,1-4H3,(H,33,41)(H4,31,32,34,35,38).
What are the key properties of dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 587.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(4-butan-2-ylphenyl)-[[4-[(N'-diazenylcarbamimidoyl)carbamoyl]phenyl]methyl]carbamoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 136649422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).