tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H44FN7O9S2 — CID 68799102

About tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 68799102) has the molecular formula C40H44FN7O9S2 and a molecular weight of 849.96 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 68799102
• Molecular Formula: C40H44FN7O9S2
• Molecular Weight: 849.96 g/mol
• Exact Mass: 849.26
• IUPAC Name: tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1COCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3nc(-c4cccc(F)c4)nc4c3sc3ncccc34)CN2C1=O
• InChI: InChI=1S/C40H44FN7O9S2/c1-39(2,3)57-38(52)43-28-21-55-16-6-4-5-10-23-19-40(23,37(51)47-59(53,54)26-13-14-26)46-33(49)29-18-25(20-48(29)36(28)50)56-34-31-30(27-12-8-15-42-35(27)58-31)44-32(45-34)22-9-7-11-24(41)17-22/h5,7-12,15,17,23,25-26,28-29H,4,6,13-14,16,18-21H2,1-3H3,(H,43,52)(H,46,49)(H,47,51)
• InChIKey: GHRQRGIIVINDMS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 208.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.96
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 68799102) is tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)NC1COCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3nc(-c4cccc(F)c4)nc4c3sc3ncccc34)CN2C1=O.

What is the InChIKey of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is GHRQRGIIVINDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FN7O9S2/c1-39(2,3)57-38(52)43-28-21-55-16-6-4-5-10-23-19-40(23,37(51)47-59(53,54)26-13-14-26)46-33(49)29-18-25(20-48(29)36(28)50)56-34-31-30(27-12-8-15-42-35(27)58-31)44-32(45-34)22-9-7-11-24(41)17-22/h5,7-12,15,17,23,25-26,28-29H,4,6,13-14,16,18-21H2,1-3H3,(H,43,52)(H,46,49)(H,47,51).

What are the key properties of tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 849.96 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[[4-(3-fluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 68799102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).