[3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate

C52H55N5O12 — CID 118910393

IUPAC[3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)OCC(CO)(CO)COC(=O)Nc3ccc(Cc4ccc(Nc5ccc(Cc6ccc(NC(=O)OCCO)cc6)cc5)cc4)cc3)cc2)cc1)OCCO
InChIInChI=1S/C52H55N5O12/c58-25-27-66-48(62)54-44-17-5-38(6-18-44)29-36-1-13-42(14-2-36)53-43-15-3-37(4-16-43)30-40-9-21-46(22-10-40)56-50(64)68-34-52(32-60,33-61)35-69-51(65)57-47-23-11-41(12-24-47)31-39-7-19-45(20-8-39)55-49(63)67-28-26-59/h1-24,53,58-61H,25-35H2,(H,54,62)(H,55,63)(H,56,64)(H,57,65)
InChIKeyQVPPOTOKFVLEBX-UHFFFAOYSA-N
MW942.03 g/mol
LogP8.05
Rot. Bonds22

About [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate

[3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate (PubChem CID 118910393) has the molecular formula C52H55N5O12 and a molecular weight of 942.03 g/mol. Its IUPAC name is [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate
PubChem CID118910393
Molecular FormulaC52H55N5O12
Molecular Weight942.03 g/mol
Exact Mass941.38
IUPAC Name[3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)OCC(CO)(CO)COC(=O)Nc3ccc(Cc4ccc(Nc5ccc(Cc6ccc(NC(=O)OCCO)cc6)cc5)cc4)cc3)cc2)cc1)OCCO
InChIInChI=1S/C52H55N5O12/c58-25-27-66-48(62)54-44-17-5-38(6-18-44)29-36-1-13-42(14-2-36)53-43-15-3-37(4-16-43)30-40-9-21-46(22-10-40)56-50(64)68-34-52(32-60,33-61)35-69-51(65)57-47-23-11-41(12-24-47)31-39-7-19-45(20-8-39)55-49(63)67-28-26-59/h1-24,53,58-61H,25-35H2,(H,54,62)(H,55,63)(H,56,64)(H,57,65)
InChIKeyQVPPOTOKFVLEBX-UHFFFAOYSA-N
XLogP8.05
TPSA246.27 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.03
LogP ≤ 58.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate with MolForge

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Related Compounds

2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
2-hydroxyethyl N-[4-(sulfamoylmethyl)phenyl]carbamate
CID 79345608
2-hydroxyethyl N-[4-(methylcarbamoyl)phenyl]carbamate
CID 79345758
2-hydroxyethyl N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamate
CID 79346617
2-hydroxyethyl N-[4-(propanoylamino)phenyl]carbamate
CID 79346307
2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate
CID 47092192
methyl 4-(2-hydroxyethoxycarbonylamino)benzoate
CID 79346274
2-hydroxyethyl N-(4-cyanophenyl)carbamate
CID 79345947
2-[2-(2-oxopyrrolidin-1-yl)propylsulfanyl]ethyl N-[4-[[4-[[2,2-bis(hydroxymethyl)-3-[[4-[[4-[2-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 130402320
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
CID 163646183
2-hydroxyethyl N-[4-[3-(4-formamidophenyl)propyl]phenyl]carbamate
CID 54414116
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate (CID 118910393) is [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate is O=C(Nc1ccc(Cc2ccc(NC(=O)OCC(CO)(CO)COC(=O)Nc3ccc(Cc4ccc(Nc5ccc(Cc6ccc(NC(=O)OCCO)cc6)cc5)cc4)cc3)cc2)cc1)OCCO.
What is the InChIKey of [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate?
The InChIKey is QVPPOTOKFVLEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N5O12/c58-25-27-66-48(62)54-44-17-5-38(6-18-44)29-36-1-13-42(14-2-36)53-43-15-3-37(4-16-43)30-40-9-21-46(22-10-40)56-50(64)68-34-52(32-60,33-61)35-69-51(65)57-47-23-11-41(12-24-47)31-39-7-19-45(20-8-39)55-49(63)67-28-26-59/h1-24,53,58-61H,25-35H2,(H,54,62)(H,55,63)(H,56,64)(H,57,65).
What are the key properties of [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate?
[3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate has a molecular weight of 942.03 g/mol, XLogP of 8.05, 22 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxymethyl]-2-(hydroxymethyl)propyl] N-[4-[[4-[4-[[4-(2-hydroxyethoxycarbonylamino)phenyl]methyl]anilino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 118910393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).