2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

C38H42N4O8 — CID 59187897

IUPAC2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCOCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H42N4O8/c1-27(43)39-32-13-5-28(6-14-32)25-29-9-17-34(18-10-29)41-37(45)49-23-24-50-38(46)42-35-19-11-31(12-20-35)26-30-7-15-33(16-8-30)40-36(44)48-22-4-3-21-47-2/h5-20H,3-4,21-26H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyIIVBOGSCUUIWSP-UHFFFAOYSA-N
MW682.77 g/mol
LogP7.60
Rot. Bonds16

About 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (PubChem CID 59187897) has the molecular formula C38H42N4O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
PubChem CID59187897
Molecular FormulaC38H42N4O8
Molecular Weight682.77 g/mol
Exact Mass682.30
IUPAC Name2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCOCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H42N4O8/c1-27(43)39-32-13-5-28(6-14-32)25-29-9-17-34(18-10-29)41-37(45)49-23-24-50-38(46)42-35-19-11-31(12-20-35)26-30-7-15-33(16-8-30)40-36(44)48-22-4-3-21-47-2/h5-20H,3-4,21-26H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyIIVBOGSCUUIWSP-UHFFFAOYSA-N
XLogP7.60
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 57.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The IUPAC name of 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (CID 59187897) is 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is COCCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOC(=O)Nc3ccc(Cc4ccc(NC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The InChIKey is IIVBOGSCUUIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O8/c1-27(43)39-32-13-5-28(6-14-32)25-29-9-17-34(18-10-29)41-37(45)49-23-24-50-38(46)42-35-19-11-31(12-20-35)26-30-7-15-33(16-8-30)40-36(44)48-22-4-3-21-47-2/h5-20H,3-4,21-26H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46).
What are the key properties of 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate has a molecular weight of 682.77 g/mol, XLogP of 7.60, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(4-methoxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 59187897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).