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

C33H45N5O11S — CID 58632132

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

[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 58632132) has the molecular formula C33H45N5O11S and a molecular weight of 719.81 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 58632132
• Molecular Formula: C33H45N5O11S
• Molecular Weight: 719.81 g/mol
• Exact Mass: 719.28
• IUPAC Name: [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C33H45N5O11S/c1-8-18-15-33(18,28(41)37-50(44,45)21-10-11-21)36-26(39)22-14-20(48-29(42)34-19-9-12-23-24(13-19)47-17-46-23)16-38(22)27(40)25(31(2,3)4)35-30(43)49-32(5,6)7/h8-9,12-13,18,20-22,25H,1,10-11,14-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,20-,22+,25-,33-/m1/s1
• InChIKey: SBURGDXJZXXBPZ-FNSPMWEGSA-N
• XLogP: 2.54
• TPSA: 207.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.81
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate (CID 58632132) is [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate.

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

The canonical SMILES for [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccc3c(c2)OCO3)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is SBURGDXJZXXBPZ-FNSPMWEGSA-N. The full InChI is InChI=1S/C33H45N5O11S/c1-8-18-15-33(18,28(41)37-50(44,45)21-10-11-21)36-26(39)22-14-20(48-29(42)34-19-9-12-23-24(13-19)47-17-46-23)16-38(22)27(40)25(31(2,3)4)35-30(43)49-32(5,6)7/h8-9,12-13,18,20-22,25H,1,10-11,14-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,20-,22+,25-,33-/m1/s1.

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

[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 719.81 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 58632132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).