4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide

C39H57N5O9 — CID 118147996

IUPAC4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide
SMILESCCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCC)c2-c2ccccc21
InChIInChI=1S/C39H57N5O9/c1-3-17-47-21-25-51-28-24-50-20-16-44-39-34-11-7-8-12-35(34)43(31-32-9-5-6-10-33(32)38(39)41-42-44)37(46)14-13-36(45)40-15-19-49-23-27-53-30-29-52-26-22-48-18-4-2/h5-12H,3-4,13-31H2,1-2H3,(H,40,45)
InChIKeyPTPNJUBADVYFTH-UHFFFAOYSA-N
MW739.91 g/mol
LogP4.29
Rot. Bonds28

About 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide

4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide (PubChem CID 118147996) has the molecular formula C39H57N5O9 and a molecular weight of 739.91 g/mol. Its IUPAC name is 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide.

Molecular Properties

Compound Name4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide
PubChem CID118147996
Molecular FormulaC39H57N5O9
Molecular Weight739.91 g/mol
Exact Mass739.42
IUPAC Name4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide
SMILESCCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCC)c2-c2ccccc21
InChIInChI=1S/C39H57N5O9/c1-3-17-47-21-25-51-28-24-50-20-16-44-39-34-11-7-8-12-35(34)43(31-32-9-5-6-10-33(32)38(39)41-42-44)37(46)14-13-36(45)40-15-19-49-23-27-53-30-29-52-26-22-48-18-4-2/h5-12H,3-4,13-31H2,1-2H3,(H,40,45)
InChIKeyPTPNJUBADVYFTH-UHFFFAOYSA-N
XLogP4.29
TPSA144.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide?
The IUPAC name of 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide (CID 118147996) is 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide.
What is the SMILES notation for 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide?
The canonical SMILES for 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide is CCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2-c2nnn(CCOCCOCCOCCC)c2-c2ccccc21.
What is the InChIKey of 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide?
The InChIKey is PTPNJUBADVYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N5O9/c1-3-17-47-21-25-51-28-24-50-20-16-44-39-34-11-7-8-12-35(34)43(31-32-9-5-6-10-33(32)38(39)41-42-44)37(46)14-13-36(45)40-15-19-49-23-27-53-30-29-52-26-22-48-18-4-2/h5-12H,3-4,13-31H2,1-2H3,(H,40,45).
What are the key properties of 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide?
4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide has a molecular weight of 739.91 g/mol, XLogP of 4.29, 28 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]-4-[5-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]butanamide is sourced from PubChem (CID 118147996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).