4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

C47H54N6O7 — CID 172598037

About 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide

4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (PubChem CID 172598037) has the molecular formula C47H54N6O7 and a molecular weight of 814.98 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
• PubChem CID: 172598037
• Molecular Formula: C47H54N6O7
• Molecular Weight: 814.98 g/mol
• Exact Mass: 814.41
• IUPAC Name: 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide
• SMILES: C[C@]1(N)c2ccccc2C[C@@H](CC(=O)CCOCCOCCOCCOCCn2nnc3c2-c2ccccc2CN(C(=O)CCC(N)=O)c2ccccc2-3)c2ccccc21
• InChI: InChI=1S/C47H54N6O7/c1-47(49)40-15-7-3-10-33(40)30-35(37-12-5-8-16-41(37)47)31-36(54)20-22-57-24-26-59-28-29-60-27-25-58-23-21-53-46-38-13-4-2-11-34(38)32-52(44(56)19-18-43(48)55)42-17-9-6-14-39(42)45(46)50-51-53/h2-17,35H,18-32,49H2,1H3,(H2,48,55)/t35-,47-/m0/s1
• InChIKey: DDSJOKKXDGFNSZ-XEWCOGJJSA-N
• XLogP: 5.70
• TPSA: 174.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The IUPAC name of 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide (CID 172598037) is 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is C[C@]1(N)c2ccccc2C[C@@H](CC(=O)CCOCCOCCOCCOCCn2nnc3c2-c2ccccc2CN(C(=O)CCC(N)=O)c2ccccc2-3)c2ccccc21.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

The InChIKey is DDSJOKKXDGFNSZ-XEWCOGJJSA-N. The full InChI is InChI=1S/C47H54N6O7/c1-47(49)40-15-7-3-10-33(40)30-35(37-12-5-8-16-41(37)47)31-36(54)20-22-57-24-26-59-28-29-60-27-25-58-23-21-53-46-38-13-4-2-11-34(38)32-52(44(56)19-18-43(48)55)42-17-9-6-14-39(42)45(46)50-51-53/h2-17,35H,18-32,49H2,1H3,(H2,48,55)/t35-,47-/m0/s1.

What are the key properties of 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide?

4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide has a molecular weight of 814.98 g/mol, XLogP of 5.70, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[4-[(2S,9S)-2-amino-2-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]-3-oxobutoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanamide is sourced from PubChem (CID 172598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).