propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate

C47H62N6O14S — CID 158576421

About propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate

propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate (PubChem CID 158576421) has the molecular formula C47H62N6O14S and a molecular weight of 967.11 g/mol. Its IUPAC name is propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate
• PubChem CID: 158576421
• Molecular Formula: C47H62N6O14S
• Molecular Weight: 967.11 g/mol
• Exact Mass: 966.40
• IUPAC Name: propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2C(=O)OC(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC(C)OC(=O)c1ccccc1N=C=O
• InChI: InChI=1S/C36H51N5O11S.C11H11NO3/c1-10-21-18-36(21,31(45)40-53(48,49)23-15-16-23)39-28(42)26-17-22(51-32(46)37-25-14-12-11-13-24(25)30(44)50-20(2)3)19-41(26)29(43)27(34(4,5)6)38-33(47)52-35(7,8)9;1-8(2)15-11(14)9-5-3-4-6-10(9)12-7-13/h10-14,20-23,26-27H,1,15-19H2,2-9H3,(H,37,46)(H,38,47)(H,39,42)(H,40,45);3-6,8H,1-2H3/t21?,22-,26+,27-,36-;/m1./s1
• InChIKey: HSSFILRGRZRRAX-BXAMIKKMSA-N
• XLogP: 5.60
• TPSA: 271.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.11
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate (CID 158576421) is propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate.

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

The canonical SMILES for propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2C(=O)OC(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC(C)OC(=O)c1ccccc1N=C=O.

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

The InChIKey is HSSFILRGRZRRAX-BXAMIKKMSA-N. The full InChI is InChI=1S/C36H51N5O11S.C11H11NO3/c1-10-21-18-36(21,31(45)40-53(48,49)23-15-16-23)39-28(42)26-17-22(51-32(46)37-25-14-12-11-13-24(25)30(44)50-20(2)3)19-41(26)29(43)27(34(4,5)6)38-33(47)52-35(7,8)9;1-8(2)15-11(14)9-5-3-4-6-10(9)12-7-13/h10-14,20-23,26-27H,1,15-19H2,2-9H3,(H,37,46)(H,38,47)(H,39,42)(H,40,45);3-6,8H,1-2H3/t21?,22-,26+,27-,36-;/m1./s1.

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

propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate has a molecular weight of 967.11 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate;propan-2-yl 2-isocyanatobenzoate is sourced from PubChem (CID 158576421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).