tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate

C29H34FN5O5 — CID 58744969

About tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58744969) has the molecular formula C29H34FN5O5 and a molecular weight of 551.62 g/mol. Its IUPAC name is tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58744969
• Molecular Formula: C29H34FN5O5
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.25
• IUPAC Name: tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCCN)cn4c3c2Oc2ccccc2-4)C1
• InChI: InChI=1S/C29H34FN5O5/c1-29(2,3)40-28(38)33-17-10-13-34(15-17)24-20(30)14-18-23-26(24)39-22-9-5-4-8-21(22)35(23)16-19(25(18)36)27(37)32-12-7-6-11-31/h4-5,8-9,14,16-17H,6-7,10-13,15,31H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: ZUGHEGYEFJOQPM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate (CID 58744969) is tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)NCCCCN)cn4c3c2Oc2ccccc2-4)C1.

What is the InChIKey of tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is ZUGHEGYEFJOQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5/c1-29(2,3)40-28(38)33-17-10-13-34(15-17)24-20(30)14-18-23-26(24)39-22-9-5-4-8-21(22)35(23)16-19(25(18)36)27(37)32-12-7-6-11-31/h4-5,8-9,14,16-17H,6-7,10-13,15,31H2,1-3H3,(H,32,37)(H,33,38).

What are the key properties of tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 551.62 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[15-(4-aminobutylcarbamoyl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-10-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58744969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).