[2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C54H76N6O8 — CID 59782296

IUPAC[2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCCCN(CCCC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(C)(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCCC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H76N6O8/c1-7-11-31-59(32-12-8-2)35-37-65-50(61)55-46-23-15-42(16-24-46)39-44-19-27-48(28-20-44)57-52(63)67-41-54(5,6)68-53(64)58-49-29-21-45(22-30-49)40-43-17-25-47(26-18-43)56-51(62)66-38-36-60(33-13-9-3)34-14-10-4/h15-30H,7-14,31-41H2,1-6H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)
InChIKeyZAPTUVWXEQSNQA-UHFFFAOYSA-N
MW937.24 g/mol
LogP12.35
Rot. Bonds29

About [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

[2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 59782296) has the molecular formula C54H76N6O8 and a molecular weight of 937.24 g/mol. Its IUPAC name is [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID59782296
Molecular FormulaC54H76N6O8
Molecular Weight937.24 g/mol
Exact Mass936.57
IUPAC Name[2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCCCN(CCCC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(C)(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCCC)CCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H76N6O8/c1-7-11-31-59(32-12-8-2)35-37-65-50(61)55-46-23-15-42(16-24-46)39-44-19-27-48(28-20-44)57-52(63)67-41-54(5,6)68-53(64)58-49-29-21-45(22-30-49)40-43-17-25-47(26-18-43)56-51(62)66-38-36-60(33-13-9-3)34-14-10-4/h15-30H,7-14,31-41H2,1-6H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)
InChIKeyZAPTUVWXEQSNQA-UHFFFAOYSA-N
XLogP12.35
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.24
LogP ≤ 512.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 59782296) is [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CCCCN(CCCC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCC(C)(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCCC)CCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is ZAPTUVWXEQSNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76N6O8/c1-7-11-31-59(32-12-8-2)35-37-65-50(61)55-46-23-15-42(16-24-46)39-44-19-27-48(28-20-44)57-52(63)67-41-54(5,6)68-53(64)58-49-29-21-45(22-30-49)40-43-17-25-47(26-18-43)56-51(62)66-38-36-60(33-13-9-3)34-14-10-4/h15-30H,7-14,31-41H2,1-6H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64).
What are the key properties of [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
[2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 937.24 g/mol, XLogP of 12.35, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-(dibutylamino)ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 59782296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).