[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate

C31H36N2O5 — CID 177101921

IUPAC[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate
SMILESCC(=O)OCC(=O)NCCCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H36N2O5/c1-24(34)37-23-30(35)32-21-7-11-26-14-18-29(19-15-26)28-16-12-25(13-17-28)8-5-6-20-33-31(36)38-22-27-9-3-2-4-10-27/h2-4,9-10,12-19H,5-8,11,20-23H2,1H3,(H,32,35)(H,33,36)
InChIKeyAAPDMJXTMFWINS-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.21
Rot. Bonds14

About [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate

[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate (PubChem CID 177101921) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate
PubChem CID177101921
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate
SMILESCC(=O)OCC(=O)NCCCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H36N2O5/c1-24(34)37-23-30(35)32-21-7-11-26-14-18-29(19-15-26)28-16-12-25(13-17-28)8-5-6-20-33-31(36)38-22-27-9-3-2-4-10-27/h2-4,9-10,12-19H,5-8,11,20-23H2,1H3,(H,32,35)(H,33,36)
InChIKeyAAPDMJXTMFWINS-UHFFFAOYSA-N
XLogP5.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate 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

benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(4-phenylphenyl)acetate
CID 2099230
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate?
The IUPAC name of [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate (CID 177101921) is [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate is CC(=O)OCC(=O)NCCCc1ccc(-c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate?
The InChIKey is AAPDMJXTMFWINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-24(34)37-23-30(35)32-21-7-11-26-14-18-29(19-15-26)28-16-12-25(13-17-28)8-5-6-20-33-31(36)38-22-27-9-3-2-4-10-27/h2-4,9-10,12-19H,5-8,11,20-23H2,1H3,(H,32,35)(H,33,36).
What are the key properties of [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate?
[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate has a molecular weight of 516.64 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate is sourced from PubChem (CID 177101921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).