[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate

C32H44BrN5O9S — CID 23571518

About [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate (PubChem CID 23571518) has the molecular formula C32H44BrN5O9S and a molecular weight of 754.70 g/mol. Its IUPAC name is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate
• PubChem CID: 23571518
• Molecular Formula: C32H44BrN5O9S
• Molecular Weight: 754.70 g/mol
• Exact Mass: 753.20
• IUPAC Name: [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate
• SMILES: C=CC1CC1(NC(=O)C1CC(OC(=O)Nc2ccccc2Br)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H44BrN5O9S/c1-8-18-16-32(18,27(41)37-48(44,45)20-13-14-20)36-25(39)23-15-19(46-28(42)34-22-12-10-9-11-21(22)33)17-38(23)26(40)24(30(2,3)4)35-29(43)47-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)
• InChIKey: YHUMEJVWEWMCKI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.70
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate?

The IUPAC name of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate (CID 23571518) is [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate.

What is the SMILES notation for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate?

The canonical SMILES for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate is C=CC1CC1(NC(=O)C1CC(OC(=O)Nc2ccccc2Br)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate?

The InChIKey is YHUMEJVWEWMCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrN5O9S/c1-8-18-16-32(18,27(41)37-48(44,45)20-13-14-20)36-25(39)23-15-19(46-28(42)34-22-12-10-9-11-21(22)33)17-38(23)26(40)24(30(2,3)4)35-29(43)47-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41).

What are the key properties of [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate?

[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate has a molecular weight of 754.70 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate is sourced from PubChem (CID 23571518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).