N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide

C33H37Br2N9O7 — CID 129140640

About N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide

N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide (PubChem CID 129140640) has the molecular formula C33H37Br2N9O7 and a molecular weight of 831.52 g/mol. Its IUPAC name is N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide
• PubChem CID: 129140640
• Molecular Formula: C33H37Br2N9O7
• Molecular Weight: 831.52 g/mol
• Exact Mass: 829.12
• IUPAC Name: N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide
• SMILES: [N-]=[N+]=NCCOCCOCCN1NNC2=C1c1ccccc1CN(C(=O)CCNC(=O)CCOCCN1C(=O)C(Br)=C(Br)C1=O)c1ccccc12
• InChI: InChI=1S/C33H37Br2N9O7/c34-28-29(35)33(48)42(32(28)47)13-17-49-15-10-26(45)37-11-9-27(46)43-21-22-5-1-2-6-23(22)31-30(24-7-3-4-8-25(24)43)39-41-44(31)14-18-51-20-19-50-16-12-38-40-36/h1-8,39,41H,9-21H2,(H,37,45)
• InChIKey: GWFBAYPTARBAAB-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 190.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.52
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide?

The IUPAC name of N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide (CID 129140640) is N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide.

What is the SMILES notation for N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide?

The canonical SMILES for N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide is [N-]=[N+]=NCCOCCOCCN1NNC2=C1c1ccccc1CN(C(=O)CCNC(=O)CCOCCN1C(=O)C(Br)=C(Br)C1=O)c1ccccc12.

What is the InChIKey of N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide?

The InChIKey is GWFBAYPTARBAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Br2N9O7/c34-28-29(35)33(48)42(32(28)47)13-17-49-15-10-26(45)37-11-9-27(46)43-21-22-5-1-2-6-23(22)31-30(24-7-3-4-8-25(24)43)39-41-44(31)14-18-51-20-19-50-16-12-38-40-36/h1-8,39,41H,9-21H2,(H,37,45).

What are the key properties of N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide?

N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide has a molecular weight of 831.52 g/mol, XLogP of 3.31, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide is sourced from PubChem (CID 129140640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).