ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate

C34H48N6O11S — CID 15958671

About ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate

ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate (PubChem CID 15958671) has the molecular formula C34H48N6O11S and a molecular weight of 748.86 g/mol. Its IUPAC name is ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate
• PubChem CID: 15958671
• Molecular Formula: C34H48N6O11S
• Molecular Weight: 748.86 g/mol
• Exact Mass: 748.31
• IUPAC Name: ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ncccc2C(=O)OCC)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C34H48N6O11S/c1-9-19-17-34(19,29(44)39-52(47,48)21-13-14-21)38-26(41)23-16-20(50-30(45)37-25-22(12-11-15-35-25)28(43)49-10-2)18-40(23)27(42)24(32(3,4)5)36-31(46)51-33(6,7)8/h9,11-12,15,19-21,23-24H,1,10,13-14,16-18H2,2-8H3,(H,36,46)(H,38,41)(H,39,44)(H,35,37,45)/t19?,20-,23+,24-,34?/m1/s1
• InChIKey: DDFQCZKJMQEJDJ-XVPHJAAVSA-N
• XLogP: 2.38
• TPSA: 228.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate (CID 15958671) is ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ncccc2C(=O)OCC)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 ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate?

The InChIKey is DDFQCZKJMQEJDJ-XVPHJAAVSA-N. The full InChI is InChI=1S/C34H48N6O11S/c1-9-19-17-34(19,29(44)39-52(47,48)21-13-14-21)38-26(41)23-16-20(50-30(45)37-25-22(12-11-15-35-25)28(43)49-10-2)18-40(23)27(42)24(32(3,4)5)36-31(46)51-33(6,7)8/h9,11-12,15,19-21,23-24H,1,10,13-14,16-18H2,2-8H3,(H,36,46)(H,38,41)(H,39,44)(H,35,37,45)/t19?,20-,23+,24-,34?/m1/s1.

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

ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate has a molecular weight of 748.86 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 15958671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).