[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C44H50F6N6O8S2 — CID 118512213

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118512213) has the molecular formula C44H50F6N6O8S2 and a molecular weight of 969.04 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118512213
• Molecular Formula: C44H50F6N6O8S2
• Molecular Weight: 969.04 g/mol
• Exact Mass: 968.30
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4nccs4)c3)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C44H50F6N6O8S2/c1-5-25-18-24(2)8-6-7-9-28-22-42(28,39(59)54-66(62,63)31-14-15-31)53-36(57)34-21-30(23-55(34)38(58)35(25)56(40(60)61)41(3,4)44(48,49)50)64-29-19-32(52-33(20-29)37-51-16-17-65-37)26-10-12-27(13-11-26)43(45,46)47/h7,9-13,16-17,19-20,24-25,28,30-31,34-35H,5-6,8,14-15,18,21-23H2,1-4H3,(H,53,57)(H,54,59)(H,60,61)/b9-7-/t24-,25-,28-,30-,34+,35+,42-/m1/s1
• InChIKey: YUTTVUMZYVECQH-CHUNUHNQSA-N
• XLogP: 7.81
• TPSA: 188.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.04
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118512213) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4nccs4)c3)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)(F)F.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is YUTTVUMZYVECQH-CHUNUHNQSA-N. The full InChI is InChI=1S/C44H50F6N6O8S2/c1-5-25-18-24(2)8-6-7-9-28-22-42(28,39(59)54-66(62,63)31-14-15-31)53-36(57)34-21-30(23-55(34)38(58)35(25)56(40(60)61)41(3,4)44(48,49)50)64-29-19-32(52-33(20-29)37-51-16-17-65-37)26-10-12-27(13-11-26)43(45,46)47/h7,9-13,16-17,19-20,24-25,28,30-31,34-35H,5-6,8,14-15,18,21-23H2,1-4H3,(H,53,57)(H,54,59)(H,60,61)/b9-7-/t24-,25-,28-,30-,34+,35+,42-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 969.04 g/mol, XLogP of 7.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118512213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).