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

C40H52F3N5O10S — CID 118416279

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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 118416279) has the molecular formula C40H52F3N5O10S and a molecular weight of 851.94 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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: 118416279
• Molecular Formula: C40H52F3N5O10S
• Molecular Weight: 851.94 g/mol
• Exact Mass: 851.34
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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(OC)nc4cc(OC)ccc34)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C40H52F3N5O10S/c1-7-23-16-22(2)10-8-9-11-24-20-39(24,36(51)46-59(54,55)27-13-14-27)45-34(49)30-18-26(58-31-19-32(57-6)44-29-17-25(56-5)12-15-28(29)31)21-47(30)35(50)33(23)48(37(52)53)38(3,4)40(41,42)43/h9,11-12,15,17,19,22-24,26-27,30,33H,7-8,10,13-14,16,18,20-21H2,1-6H3,(H,45,49)(H,46,51)(H,52,53)/b11-9-/t22-,23-,24-,26-,30+,33+,39-/m1/s1
• InChIKey: ZKZRDSLRWDBWQE-RGKOCATJSA-N
• XLogP: 5.18
• TPSA: 193.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.94
LogP ≤ 5	5.18
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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118416279) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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(OC)nc4cc(OC)ccc34)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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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 ZKZRDSLRWDBWQE-RGKOCATJSA-N. The full InChI is InChI=1S/C40H52F3N5O10S/c1-7-23-16-22(2)10-8-9-11-24-20-39(24,36(51)46-59(54,55)27-13-14-27)45-34(49)30-18-26(58-31-19-32(57-6)44-29-17-25(56-5)12-15-28(29)31)21-47(30)35(50)33(23)48(37(52)53)38(3,4)40(41,42)43/h9,11-12,15,17,19,22-24,26-27,30,33H,7-8,10,13-14,16,18,20-21H2,1-6H3,(H,45,49)(H,46,51)(H,52,53)/b11-9-/t22-,23-,24-,26-,30+,33+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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 851.94 g/mol, XLogP of 5.18, 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)-18-(2,7-dimethoxyquinolin-4-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-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 118416279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).