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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide

C34H37Br2N9O7 — CID 129140767

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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide (PubChem CID 129140767) has the molecular formula C34H37Br2N9O7 and a molecular weight of 843.53 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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide
• PubChem CID: 129140767
• Molecular Formula: C34H37Br2N9O7
• Molecular Weight: 843.53 g/mol
• Exact Mass: 841.12
• 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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide
• SMILES: [N-]=[N+]=NCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCOCCCN1C(=O)C(Br)=C(Br)C1=O)c1ccccc1-2
• InChI: InChI=1S/C34H37Br2N9O7/c35-29-30(36)34(49)43(33(29)48)14-5-16-50-17-11-27(46)38-12-10-28(47)44-22-23-6-1-2-7-24(23)32-31(25-8-3-4-9-26(25)44)40-42-45(32)15-19-52-21-20-51-18-13-39-41-37/h1-4,6-9H,5,10-22H2,(H,38,46)
• InChIKey: ZXVRYDDUNCKVKR-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 193.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.53
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide (CID 129140767) 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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide is [N-]=[N+]=NCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCOCCCN1C(=O)C(Br)=C(Br)C1=O)c1ccccc1-2.

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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide?

The InChIKey is ZXVRYDDUNCKVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Br2N9O7/c35-29-30(36)34(49)43(33(29)48)14-5-16-50-17-11-27(46)38-12-10-28(47)44-22-23-6-1-2-7-24(23)32-31(25-8-3-4-9-26(25)44)40-42-45(32)15-19-52-21-20-51-18-13-39-41-37/h1-4,6-9H,5,10-22H2,(H,38,46).

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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide has a molecular weight of 843.53 g/mol, XLogP of 4.48, 19 rotatable bonds, 1 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),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)propoxy]propanamide is sourced from PubChem (CID 129140767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).