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

C39H40F3N7O9S — CID 123979765

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

methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123979765) has the molecular formula C39H40F3N7O9S and a molecular weight of 839.85 g/mol. Its IUPAC name is methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123979765
• Molecular Formula: C39H40F3N7O9S
• Molecular Weight: 839.85 g/mol
• Exact Mass: 839.26
• IUPAC Name: methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ncccc34)CN2C1=O
• InChI: InChI=1S/C39H40F3N7O9S/c1-56-37(53)44-27-10-6-4-2-3-5-8-23-19-38(23,36(52)48-59(54,55)25-15-16-25)47-32(50)28-18-24(20-49(28)35(27)51)57-34-30-29(26-9-7-17-43-33(26)58-30)45-31(46-34)21-11-13-22(14-12-21)39(40,41)42/h5,7-9,11-14,17,23-25,27-28H,2-4,6,10,15-16,18-20H2,1H3,(H,44,53)(H,47,50)(H,48,52)/t23-,24-,27+,28+,38-/m1/s1
• InChIKey: ULQHREDUGNDRPS-UCIFMPTPSA-N
• XLogP: 4.53
• TPSA: 212.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123979765) is methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ncccc34)CN2C1=O.

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

The InChIKey is ULQHREDUGNDRPS-UCIFMPTPSA-N. The full InChI is InChI=1S/C39H40F3N7O9S/c1-56-37(53)44-27-10-6-4-2-3-5-8-23-19-38(23,36(52)48-59(54,55)25-15-16-25)47-32(50)28-18-24(20-49(28)35(27)51)57-34-30-29(26-9-7-17-43-33(26)58-30)45-31(46-34)21-11-13-22(14-12-21)39(40,41)42/h5,7-9,11-14,17,23-25,27-28H,2-4,6,10,15-16,18-20H2,1H3,(H,44,53)(H,47,50)(H,48,52)/t23-,24-,27+,28+,38-/m1/s1.

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

methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 839.85 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[4-[4-(trifluoromethyl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123979765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).