tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde

C40H67N5O9 — CID 142833487

About tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde (PubChem CID 142833487) has the molecular formula C40H67N5O9 and a molecular weight of 762.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde
• PubChem CID: 142833487
• Molecular Formula: C40H67N5O9
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.49
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde
• SMILES: C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O.CC1CC1.COc1cc2ccccc2c(OC)n1.O=CC=O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H36N4O5.C11H11NO2.C4H8.C2H2O2.CH4.3H2/c1-8-13-12-22(13,18(23)29)25-16(27)14-10-9-11-26(14)17(28)15(20(2,3)4)24-19(30)31-21(5,6)7;1-13-10-7-8-5-3-4-6-9(8)11(12-10)14-2;1-4-2-3-4;3-1-2-4;;;;/h8,13-15H,1,9-12H2,2-7H3,(H2,23,29)(H,24,30)(H,25,27);3-7H,1-2H3;4H,2-3H2,1H3;1-2H;1H4;3*1H/t13-,14+,15-,22-;;;;;;;/m1......./s1
• InChIKey: LCQMSTFUSQFDSX-LWGMFOIWSA-N
• XLogP: 5.89
• TPSA: 196.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde (CID 142833487) is tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde is C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(N)=O.CC1CC1.COc1cc2ccccc2c(OC)n1.O=CC=O.[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde?

The InChIKey is LCQMSTFUSQFDSX-LWGMFOIWSA-N. The full InChI is InChI=1S/C22H36N4O5.C11H11NO2.C4H8.C2H2O2.CH4.3H2/c1-8-13-12-22(13,18(23)29)25-16(27)14-10-9-11-26(14)17(28)15(20(2,3)4)24-19(30)31-21(5,6)7;1-13-10-7-8-5-3-4-6-9(8)11(12-10)14-2;1-4-2-3-4;3-1-2-4;;;;/h8,13-15H,1,9-12H2,2-7H3,(H2,23,29)(H,24,30)(H,25,27);3-7H,1-2H3;4H,2-3H2,1H3;1-2H;1H4;3*1H/t13-,14+,15-,22-;;;;;;;/m1......./s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde?

tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde has a molecular weight of 762.00 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-carbamoyl-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;1,3-dimethoxyisoquinoline;methane;methylcyclopropane;molecular hydrogen;oxaldehyde is sourced from PubChem (CID 142833487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).