[2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C46H60N6O12 — CID 59782303

IUPAC[2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC(C)(COC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C46H60N6O12/c1-46(2,64-45(60)50-41-17-9-37(10-18-41)32-35-5-13-39(14-6-35)48-43(58)62-30-24-52(21-27-55)22-28-56)33-63-44(59)49-40-15-7-36(8-16-40)31-34-3-11-38(12-4-34)47-42(57)61-29-23-51(19-25-53)20-26-54/h3-18,53-56H,19-33H2,1-2H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)
InChIKeyOYZJYLGWLYXFTK-UHFFFAOYSA-N
MW889.02 g/mol
LogP5.11
Rot. Bonds25

About [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

[2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 59782303) has the molecular formula C46H60N6O12 and a molecular weight of 889.02 g/mol. Its IUPAC name is [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID59782303
Molecular FormulaC46H60N6O12
Molecular Weight889.02 g/mol
Exact Mass888.43
IUPAC Name[2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC(C)(COC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C46H60N6O12/c1-46(2,64-45(60)50-41-17-9-37(10-18-41)32-35-5-13-39(14-6-35)48-43(58)62-30-24-52(21-27-55)22-28-56)33-63-44(59)49-40-15-7-36(8-16-40)31-34-3-11-38(12-4-34)47-42(57)61-29-23-51(19-25-53)20-26-54/h3-18,53-56H,19-33H2,1-2H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)
InChIKeyOYZJYLGWLYXFTK-UHFFFAOYSA-N
XLogP5.11
TPSA240.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 55.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 59782303) is [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CC(C)(COC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1.
What is the InChIKey of [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is OYZJYLGWLYXFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6O12/c1-46(2,64-45(60)50-41-17-9-37(10-18-41)32-35-5-13-39(14-6-35)48-43(58)62-30-24-52(21-27-55)22-28-56)33-63-44(59)49-40-15-7-36(8-16-40)31-34-3-11-38(12-4-34)47-42(57)61-29-23-51(19-25-53)20-26-54/h3-18,53-56H,19-33H2,1-2H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60).
What are the key properties of [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
[2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 889.02 g/mol, XLogP of 5.11, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]-2-methylpropyl] N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 59782303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).