5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide

C34H41N13O5 — CID 54583714

IUPAC5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide
SMILESCC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)nn1
InChIInChI=1S/C34H41N13O5/c1-23(48)36-16-18-45-21-25(42-44-45)7-2-3-9-29(49)37-14-15-38-30(50)22-52-26-12-10-24(11-13-26)6-4-17-46-32-27(20-39-46)33-40-31(28-8-5-19-51-28)43-47(33)34(35)41-32/h5,8,10-13,19-21H,2-4,6-7,9,14-18,22H2,1H3,(H2,35,41)(H,36,48)(H,37,49)(H,38,50)
InChIKeyTYYMLDWFIXNBON-UHFFFAOYSA-N
MW711.79 g/mol
LogP1.70
Rot. Bonds19

About 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide

5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide (PubChem CID 54583714) has the molecular formula C34H41N13O5 and a molecular weight of 711.79 g/mol. Its IUPAC name is 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide.

Molecular Properties

Compound Name5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide
PubChem CID54583714
Molecular FormulaC34H41N13O5
Molecular Weight711.79 g/mol
Exact Mass711.34
IUPAC Name5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide
SMILESCC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)nn1
InChIInChI=1S/C34H41N13O5/c1-23(48)36-16-18-45-21-25(42-44-45)7-2-3-9-29(49)37-14-15-38-30(50)22-52-26-12-10-24(11-13-26)6-4-17-46-32-27(20-39-46)33-40-31(28-8-5-19-51-28)43-47(33)34(35)41-32/h5,8,10-13,19-21H,2-4,6-7,9,14-18,22H2,1H3,(H2,35,41)(H,36,48)(H,37,49)(H,38,50)
InChIKeyTYYMLDWFIXNBON-UHFFFAOYSA-N
XLogP1.70
TPSA227.30 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide?
The IUPAC name of 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide (CID 54583714) is 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide.
What is the SMILES notation for 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide?
The canonical SMILES for 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide is CC(=O)NCCn1cc(CCCCC(=O)NCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)nn1.
What is the InChIKey of 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide?
The InChIKey is TYYMLDWFIXNBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N13O5/c1-23(48)36-16-18-45-21-25(42-44-45)7-2-3-9-29(49)37-14-15-38-30(50)22-52-26-12-10-24(11-13-26)6-4-17-46-32-27(20-39-46)33-40-31(28-8-5-19-51-28)43-47(33)34(35)41-32/h5,8,10-13,19-21H,2-4,6-7,9,14-18,22H2,1H3,(H2,35,41)(H,36,48)(H,37,49)(H,38,50).
What are the key properties of 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide?
5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide has a molecular weight of 711.79 g/mol, XLogP of 1.70, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-acetamidoethyl)triazol-4-yl]-N-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethyl]pentanamide is sourced from PubChem (CID 54583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).