(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate

C42H50F3N5O10S — CID 90059980

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate (PubChem CID 90059980) has the molecular formula C42H50F3N5O10S and a molecular weight of 873.95 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate
• PubChem CID: 90059980
• Molecular Formula: C42H50F3N5O10S
• Molecular Weight: 873.95 g/mol
• Exact Mass: 873.32
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate
• SMILES: CC(C)(OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C5CC5)nc5ccc6c(c45)OCO6)O3)CN2C1=O)C(F)(F)F
• InChI: InChI=1S/C42H50F3N5O10S/c1-38(2,42(43,44)45)60-37(54)47-27-10-8-6-4-5-7-9-24-19-41(24,36(53)49-61(55,56)39(3)17-18-39)48-34(51)28-20-40(21-50(28)35(27)52)16-15-25-30-26(13-14-29-33(30)58-22-57-29)46-31(23-11-12-23)32(25)59-40/h7,9,13-14,23-24,27-28H,4-6,8,10-12,15-22H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b9-7-/t24-,27+,28+,40-,41-/m1/s1
• InChIKey: FJJLZJOPBYYJHW-RGDMCFEHSA-N
• XLogP: 5.34
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.95
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate (CID 90059980) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate is CC(C)(OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C5CC5)nc5ccc6c(c45)OCO6)O3)CN2C1=O)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate?

The InChIKey is FJJLZJOPBYYJHW-RGDMCFEHSA-N. The full InChI is InChI=1S/C42H50F3N5O10S/c1-38(2,42(43,44)45)60-37(54)47-27-10-8-6-4-5-7-9-24-19-41(24,36(53)49-61(55,56)39(3)17-18-39)48-34(51)28-20-40(21-50(28)35(27)52)16-15-25-30-26(13-14-29-33(30)58-22-57-29)46-31(23-11-12-23)32(25)59-40/h7,9,13-14,23-24,27-28H,4-6,8,10-12,15-22H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b9-7-/t24-,27+,28+,40-,41-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate has a molecular weight of 873.95 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,14S,18R)-8'-cyclopropyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxospiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,5'-6,14,16-trioxa-9-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17)-pentaene]-14-yl]carbamate is sourced from PubChem (CID 90059980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).