(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate

C43H50N2O6 — CID 102286325

IUPAC(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate
SMILESCC(C)(COC(=O)c1ccccc1C(=O)NCCCCCCCNC(=O)c1ccccc1C(=O)OCC(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C43H50N2O6/c1-42(2,32-20-10-8-11-21-32)30-50-40(48)36-26-16-14-24-34(36)38(46)44-28-18-6-5-7-19-29-45-39(47)35-25-15-17-27-37(35)41(49)51-31-43(3,4)33-22-12-9-13-23-33/h8-17,20-27H,5-7,18-19,28-31H2,1-4H3,(H,44,46)(H,45,47)
InChIKeyISXXAOBMMDLEMV-UHFFFAOYSA-N
MW690.88 g/mol
LogP8.07
Rot. Bonds18

About (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate

(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate (PubChem CID 102286325) has the molecular formula C43H50N2O6 and a molecular weight of 690.88 g/mol. Its IUPAC name is (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate.

Molecular Properties

Compound Name(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate
PubChem CID102286325
Molecular FormulaC43H50N2O6
Molecular Weight690.88 g/mol
Exact Mass690.37
IUPAC Name(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate
SMILESCC(C)(COC(=O)c1ccccc1C(=O)NCCCCCCCNC(=O)c1ccccc1C(=O)OCC(C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C43H50N2O6/c1-42(2,32-20-10-8-11-21-32)30-50-40(48)36-26-16-14-24-34(36)38(46)44-28-18-6-5-7-19-29-45-39(47)35-25-15-17-27-37(35)41(49)51-31-43(3,4)33-22-12-9-13-23-33/h8-17,20-27H,5-7,18-19,28-31H2,1-4H3,(H,44,46)(H,45,47)
InChIKeyISXXAOBMMDLEMV-UHFFFAOYSA-N
XLogP8.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid
CID 118138096
2-benzoyl-N-(3-methoxypropyl)benzamide
CID 11841231
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
N-(6-aminohexyl)-2-tert-butylbenzamide
CID 107843835
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
2-(ethylamino)-N-(4-methoxybutyl)benzamide
CID 55047330
N-(3-methoxypropyl)-2-sulfamoylbenzamide
CID 43164716

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate?
The IUPAC name of (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate (CID 102286325) is (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate.
What is the SMILES notation for (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate?
The canonical SMILES for (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate is CC(C)(COC(=O)c1ccccc1C(=O)NCCCCCCCNC(=O)c1ccccc1C(=O)OCC(C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate?
The InChIKey is ISXXAOBMMDLEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2O6/c1-42(2,32-20-10-8-11-21-32)30-50-40(48)36-26-16-14-24-34(36)38(46)44-28-18-6-5-7-19-29-45-39(47)35-25-15-17-27-37(35)41(49)51-31-43(3,4)33-22-12-9-13-23-33/h8-17,20-27H,5-7,18-19,28-31H2,1-4H3,(H,44,46)(H,45,47).
What are the key properties of (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate?
(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate has a molecular weight of 690.88 g/mol, XLogP of 8.07, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate is sourced from PubChem (CID 102286325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).