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

C45H58N6O12 — CID 59782279

IUPAC2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC(COC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C45H58N6O12/c1-33(63-45(59)49-41-16-8-37(9-17-41)31-35-4-12-39(13-5-35)47-43(57)61-29-23-51(20-26-54)21-27-55)32-62-44(58)48-40-14-6-36(7-15-40)30-34-2-10-38(11-3-34)46-42(56)60-28-22-50(18-24-52)19-25-53/h2-17,33,52-55H,18-32H2,1H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)
InChIKeyPDEZTWLYLCANQX-UHFFFAOYSA-N
MW874.99 g/mol
LogP4.72
Rot. Bonds25

About 2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 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]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 59782279) has the molecular formula C45H58N6O12 and a molecular weight of 874.99 g/mol. Its IUPAC name is 2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID59782279
Molecular FormulaC45H58N6O12
Molecular Weight874.99 g/mol
Exact Mass874.41
IUPAC Name2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCC(COC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCO)CCO)cc2)cc1
InChIInChI=1S/C45H58N6O12/c1-33(63-45(59)49-41-16-8-37(9-17-41)31-35-4-12-39(13-5-35)47-43(57)61-29-23-51(20-26-54)21-27-55)32-62-44(58)48-40-14-6-36(7-15-40)30-34-2-10-38(11-3-34)46-42(56)60-28-22-50(18-24-52)19-25-53/h2-17,33,52-55H,18-32H2,1H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)
InChIKeyPDEZTWLYLCANQX-UHFFFAOYSA-N
XLogP4.72
TPSA240.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.99
LogP ≤ 54.72
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]propyl 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]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 59782279) is 2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 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]propyl 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]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CC(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]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is PDEZTWLYLCANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N6O12/c1-33(63-45(59)49-41-16-8-37(9-17-41)31-35-4-12-39(13-5-35)47-43(57)61-29-23-51(20-26-54)21-27-55)32-62-44(58)48-40-14-6-36(7-15-40)30-34-2-10-38(11-3-34)46-42(56)60-28-22-50(18-24-52)19-25-53/h2-17,33,52-55H,18-32H2,1H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59).
What are the key properties of 2-[[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 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]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 874.99 g/mol, XLogP of 4.72, 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]propyl N-[4-[[4-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 59782279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).