propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate

C39H54FN3O10 — CID 118089358

About propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate

propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate (PubChem CID 118089358) has the molecular formula C39H54FN3O10 and a molecular weight of 743.87 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate
• PubChem CID: 118089358
• Molecular Formula: C39H54FN3O10
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.38
• IUPAC Name: propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate
• SMILES: CC(C)OC(=O)OCOC(=O)c1oc2ccccc2c1C1C[C@@H](C2CCCCC2)[C@@H](C(N)=O)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C39H54FN3O10/c1-22(2)51-38(48)50-21-49-36(46)33-31(26-13-9-10-14-30(26)52-33)29-19-27(23-11-7-6-8-12-23)32(34(41)44)43(29)35(45)25-17-15-24(16-18-25)28(20-40)42-37(47)53-39(3,4)5/h9-10,13-14,22-25,27-29,32H,6-8,11-12,15-21H2,1-5H3,(H2,41,44)(H,42,47)/t24?,25?,27-,28?,29?,32-/m0/s1
• InChIKey: OYYSTFCWZGXIRW-GVMWRMSWSA-N
• XLogP: 7.10
• TPSA: 176.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

The IUPAC name of propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate (CID 118089358) is propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

The canonical SMILES for propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate is CC(C)OC(=O)OCOC(=O)c1oc2ccccc2c1C1C[C@@H](C2CCCCC2)[C@@H](C(N)=O)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

The InChIKey is OYYSTFCWZGXIRW-GVMWRMSWSA-N. The full InChI is InChI=1S/C39H54FN3O10/c1-22(2)51-38(48)50-21-49-36(46)33-31(26-13-9-10-14-30(26)52-33)29-19-27(23-11-7-6-8-12-23)32(34(41)44)43(29)35(45)25-17-15-24(16-18-25)28(20-40)42-37(47)53-39(3,4)5/h9-10,13-14,22-25,27-29,32H,6-8,11-12,15-21H2,1-5H3,(H2,41,44)(H,42,47)/t24?,25?,27-,28?,29?,32-/m0/s1.

What are the key properties of propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate has a molecular weight of 743.87 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118089358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).