tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C33H46N6O9S — CID 23595705

About tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 23595705) has the molecular formula C33H46N6O9S and a molecular weight of 702.83 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 23595705
• Molecular Formula: C33H46N6O9S
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.30
• IUPAC Name: tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCC(C)(NC(=O)C1CC(Oc2n[nH]c(=O)c3ccccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H46N6O9S/c1-9-16-33(8,29(43)38-49(45,46)20-14-15-20)35-26(41)23-17-19(47-27-22-13-11-10-12-21(22)25(40)36-37-27)18-39(23)28(42)24(31(2,3)4)34-30(44)48-32(5,6)7/h9-13,19-20,23-24H,1,14-18H2,2-8H3,(H,34,44)(H,35,41)(H,36,40)(H,38,43)
• InChIKey: BQGBLYQAYURXSQ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 205.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
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 tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 23595705) is tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCC(C)(NC(=O)C1CC(Oc2n[nH]c(=O)c3ccccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BQGBLYQAYURXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O9S/c1-9-16-33(8,29(43)38-49(45,46)20-14-15-20)35-26(41)23-17-19(47-27-22-13-11-10-12-21(22)25(40)36-37-27)18-39(23)28(42)24(31(2,3)4)34-30(44)48-32(5,6)7/h9-13,19-20,23-24H,1,14-18H2,2-8H3,(H,34,44)(H,35,41)(H,36,40)(H,38,43).

What are the key properties of tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 702.83 g/mol, XLogP of 2.27, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[(4-oxo-3H-phthalazin-1-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23595705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).