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

C40H46N4O8 — CID 66636231

IUPAC2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCCCOC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H46N4O8/c1-28(2)49-22-4-5-23-50-38(46)42-35-16-8-32(9-17-35)27-33-12-20-37(21-13-33)44-40(48)52-25-24-51-39(47)43-36-18-10-31(11-19-36)26-30-6-14-34(15-7-30)41-29(3)45/h6-21,28H,4-5,22-27H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)
InChIKeyCFAPGEQOWIKRPS-UHFFFAOYSA-N
MW710.83 g/mol
LogP8.38
Rot. Bonds17

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

2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (PubChem CID 66636231) has the molecular formula C40H46N4O8 and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
PubChem CID66636231
Molecular FormulaC40H46N4O8
Molecular Weight710.83 g/mol
Exact Mass710.33
IUPAC Name2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCCCOC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H46N4O8/c1-28(2)49-22-4-5-23-50-38(46)42-35-16-8-32(9-17-35)27-33-12-20-37(21-13-33)44-40(48)52-25-24-51-39(47)43-36-18-10-31(11-19-36)26-30-6-14-34(15-7-30)41-29(3)45/h6-21,28H,4-5,22-27H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)
InChIKeyCFAPGEQOWIKRPS-UHFFFAOYSA-N
XLogP8.38
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 58.38
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-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The IUPAC name of 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (CID 66636231) is 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is CC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCOC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCCCOC(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The InChIKey is CFAPGEQOWIKRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O8/c1-28(2)49-22-4-5-23-50-38(46)42-35-16-8-32(9-17-35)27-33-12-20-37(21-13-33)44-40(48)52-25-24-51-39(47)43-36-18-10-31(11-19-36)26-30-6-14-34(15-7-30)41-29(3)45/h6-21,28H,4-5,22-27H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48).
What are the key properties of 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate has a molecular weight of 710.83 g/mol, XLogP of 8.38, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(4-propan-2-yloxybutoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 66636231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).