methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

C45H56N4O8 — CID 134368618

IUPACmethyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCC(CCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1)CCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1
InChIInChI=1S/C45H56N4O8/c1-4-33(11-7-5-9-29-56-44(52)48-40-25-17-36(18-26-40)31-34-13-21-38(22-14-34)46-42(50)54-2)12-8-6-10-30-57-45(53)49-41-27-19-37(20-28-41)32-35-15-23-39(24-16-35)47-43(51)55-3/h13-28,33H,4-12,29-32H2,1-3H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyCZKHRTQKRITZIO-UHFFFAOYSA-N
MW780.96 g/mol
LogP11.17
Rot. Bonds21

About methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate

methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 134368618) has the molecular formula C45H56N4O8 and a molecular weight of 780.96 g/mol. Its IUPAC name is methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID134368618
Molecular FormulaC45H56N4O8
Molecular Weight780.96 g/mol
Exact Mass780.41
IUPAC Namemethyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCC(CCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1)CCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1
InChIInChI=1S/C45H56N4O8/c1-4-33(11-7-5-9-29-56-44(52)48-40-25-17-36(18-26-40)31-34-13-21-38(22-14-34)46-42(50)54-2)12-8-6-10-30-57-45(53)49-41-27-19-37(20-28-41)32-35-15-23-39(24-16-35)47-43(51)55-3/h13-28,33H,4-12,29-32H2,1-3H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyCZKHRTQKRITZIO-UHFFFAOYSA-N
XLogP11.17
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.96
LogP ≤ 511.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
11-[4-[1-(11-methoxyundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 22947057
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
6-[(4-chlorophenyl)carbamoyloxy]hexyl 2-methylbutanoate
CID 59366004
methyl N-[4-[[4-(2-methylpropanoylamino)phenyl]methyl]phenyl]carbamate;molecular hydrogen
CID 144683165
methyl N-[4-(7,7-dichloroheptoxy)phenyl]carbamate
CID 67275580
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate (CID 134368618) is methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is CCC(CCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1)CCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1.
What is the InChIKey of methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is CZKHRTQKRITZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O8/c1-4-33(11-7-5-9-29-56-44(52)48-40-25-17-36(18-26-40)31-34-13-21-38(22-14-34)46-42(50)54-2)12-8-6-10-30-57-45(53)49-41-27-19-37(20-28-41)32-35-15-23-39(24-16-35)47-43(51)55-3/h13-28,33H,4-12,29-32H2,1-3H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53).
What are the key properties of methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate?
methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 780.96 g/mol, XLogP of 11.17, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[4-[[6-ethyl-11-[[4-[[4-(methoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]undecoxy]carbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 134368618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).