tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate

C47H69ClN4O13S2 — CID 158202800

About tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate

tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate (PubChem CID 158202800) has the molecular formula C47H69ClN4O13S2 and a molecular weight of 997.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate
• PubChem CID: 158202800
• Molecular Formula: C47H69ClN4O13S2
• Molecular Weight: 997.67 g/mol
• Exact Mass: 996.40
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(CCC)CC1.CCCC1(OS(N)(=O)=O)CC1
• InChI: InChI=1S/C41H56ClN3O10S.C6H13NO3S/c1-10-16-40(17-18-40)55-56(50,51)44-37(49)41(22-25(41)11-2)23-31(46)30-19-26(53-32-21-33(52-12-3)43-35-27(32)14-13-15-29(35)42)24-45(30)36(48)28(38(4,5)6)20-34(47)54-39(7,8)9;1-2-3-6(4-5-6)10-11(7,8)9/h11,13-15,21,25-26,28,30H,2,10,12,16-20,22-24H2,1,3-9H3,(H,44,49);2-5H2,1H3,(H2,7,8,9)/t25-,26-,28-,30+,41-;/m1./s1
• InChIKey: GBDHOZPDSXHLMO-KQJYISJTSA-N
• XLogP: 7.43
• TPSA: 236.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate (CID 158202800) is tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(OCC)nc3c(Cl)cccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(CCC)CC1.CCCC1(OS(N)(=O)=O)CC1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate?

The InChIKey is GBDHOZPDSXHLMO-KQJYISJTSA-N. The full InChI is InChI=1S/C41H56ClN3O10S.C6H13NO3S/c1-10-16-40(17-18-40)55-56(50,51)44-37(49)41(22-25(41)11-2)23-31(46)30-19-26(53-32-21-33(52-12-3)43-35-27(32)14-13-15-29(35)42)24-45(30)36(48)28(38(4,5)6)20-34(47)54-39(7,8)9;1-2-3-6(4-5-6)10-11(7,8)9/h11,13-15,21,25-26,28,30H,2,10,12,16-20,22-24H2,1,3-9H3,(H,44,49);2-5H2,1H3,(H2,7,8,9)/t25-,26-,28-,30+,41-;/m1./s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate?

tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate has a molecular weight of 997.67 g/mol, XLogP of 7.43, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;(1-propylcyclopropyl) sulfamate is sourced from PubChem (CID 158202800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).