butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate

C37H53N5O11S — CID 23571578

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

butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate (PubChem CID 23571578) has the molecular formula C37H53N5O11S and a molecular weight of 775.92 g/mol. Its IUPAC name is butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
• PubChem CID: 23571578
• Molecular Formula: C37H53N5O11S
• Molecular Weight: 775.92 g/mol
• Exact Mass: 775.35
• IUPAC Name: butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
• SMILES: C=CC1CC1(NC(=O)C1CC(OC(=O)Nc2ccccc2C(=O)OCCCC)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H53N5O11S/c1-9-11-18-51-31(45)25-14-12-13-15-26(25)38-33(47)52-23-19-27(42(21-23)30(44)28(35(3,4)5)39-34(48)53-36(6,7)8)29(43)40-37(20-22(37)10-2)32(46)41-54(49,50)24-16-17-24/h10,12-15,22-24,27-28H,2,9,11,16-21H2,1,3-8H3,(H,38,47)(H,39,48)(H,40,43)(H,41,46)
• InChIKey: AZOUIXJJBKOMCO-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 215.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.92
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate (CID 23571578) is butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate.

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

The canonical SMILES for butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate is C=CC1CC1(NC(=O)C1CC(OC(=O)Nc2ccccc2C(=O)OCCCC)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is AZOUIXJJBKOMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O11S/c1-9-11-18-51-31(45)25-14-12-13-15-26(25)38-33(47)52-23-19-27(42(21-23)30(44)28(35(3,4)5)39-34(48)53-36(6,7)8)29(43)40-37(20-22(37)10-2)32(46)41-54(49,50)24-16-17-24/h10,12-15,22-24,27-28H,2,9,11,16-21H2,1,3-8H3,(H,38,47)(H,39,48)(H,40,43)(H,41,46).

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

butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate has a molecular weight of 775.92 g/mol, XLogP of 3.77, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 23571578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).