1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C40H56FN3O10 — CID 118100755

About 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118100755) has the molecular formula C40H56FN3O10 and a molecular weight of 757.90 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118100755
• Molecular Formula: C40H56FN3O10
• Molecular Weight: 757.90 g/mol
• Exact Mass: 757.39
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: CC(C)OC(=O)OC(C)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2o1
• InChI: InChI=1S/C40H56FN3O10/c1-23(2)50-39(49)52-24(3)51-37(47)33-21-28-20-29(16-17-32(28)53-33)42-35(45)34-30(25-10-8-7-9-11-25)18-19-44(34)36(46)27-14-12-26(13-15-27)31(22-41)43-38(48)54-40(4,5)6/h16-17,20-21,23-27,30-31,34H,7-15,18-19,22H2,1-6H3,(H,42,45)(H,43,48)/t24?,26?,27?,30-,31?,34-/m0/s1
• InChIKey: MDEVEJQNAIJZPU-YBDFFSDNSA-N
• XLogP: 7.90
• TPSA: 162.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.90
LogP ≤ 5	7.90
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 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118100755) is 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

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

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is CC(C)OC(=O)OC(C)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2o1.

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

The InChIKey is MDEVEJQNAIJZPU-YBDFFSDNSA-N. The full InChI is InChI=1S/C40H56FN3O10/c1-23(2)50-39(49)52-24(3)51-37(47)33-21-28-20-29(16-17-32(28)53-33)42-35(45)34-30(25-10-8-7-9-11-25)18-19-44(34)36(46)27-14-12-26(13-15-27)31(22-41)43-38(48)54-40(4,5)6/h16-17,20-21,23-27,30-31,34H,7-15,18-19,22H2,1-6H3,(H,42,45)(H,43,48)/t24?,26?,27?,30-,31?,34-/m0/s1.

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

1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 757.90 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118100755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).