[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid

C41H53N5O8S — CID 135340735

About [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid (PubChem CID 135340735) has the molecular formula C41H53N5O8S and a molecular weight of 775.97 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid
• PubChem CID: 135340735
• Molecular Formula: C41H53N5O8S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.36
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid
• SMILES: Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C(=O)O)C3(C(C)C)CC3)C(=O)N2C1
• InChI: InChI=1S/C41H53N5O8S/c1-25(2)40(20-21-40)46(37(50)51)31-15-9-7-5-6-8-12-27-22-41(27,36(49)44-55(52,53)38(4)18-19-38)43-34(47)32-23-39(24-45(32)35(31)48)17-16-29-28-13-10-11-14-30(28)42-26(3)33(29)54-39/h8,10-14,25,27,31-32H,5-7,9,15-24H2,1-4H3,(H,43,47)(H,44,49)(H,50,51)/b12-8-/t27-,31+,32+,39-,41-/m1/s1
• InChIKey: JZDUZOVVUFSJJV-SACJRXORSA-N
• XLogP: 5.14
• TPSA: 175.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid (CID 135340735) is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid is Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C(=O)O)C3(C(C)C)CC3)C(=O)N2C1.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid?

The InChIKey is JZDUZOVVUFSJJV-SACJRXORSA-N. The full InChI is InChI=1S/C41H53N5O8S/c1-25(2)40(20-21-40)46(37(50)51)31-15-9-7-5-6-8-12-27-22-41(27,36(49)44-55(52,53)38(4)18-19-38)43-34(47)32-23-39(24-45(32)35(31)48)17-16-29-28-13-10-11-14-30(28)42-26(3)33(29)54-39/h8,10-14,25,27,31-32H,5-7,9,15-24H2,1-4H3,(H,43,47)(H,44,49)(H,50,51)/b12-8-/t27-,31+,32+,39-,41-/m1/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid has a molecular weight of 775.97 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(1-propan-2-ylcyclopropyl)carbamic acid is sourced from PubChem (CID 135340735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).