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

C40H56FN3O8 — CID 118089447

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

oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118089447) has the molecular formula C40H56FN3O8 and a molecular weight of 725.90 g/mol. Its IUPAC name is oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118089447
• Molecular Formula: C40H56FN3O8
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.41
• IUPAC Name: oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCC4CCOCC4)cc3c2)CC1
• InChI: InChI=1S/C40H56FN3O8/c1-40(2,3)52-39(48)43-32(23-41)27-9-11-28(12-10-27)37(46)44-18-15-31(26-7-5-4-6-8-26)35(44)36(45)42-30-13-14-33-29(21-30)22-34(51-33)38(47)50-24-25-16-19-49-20-17-25/h13-14,21-22,25-28,31-32,35H,4-12,15-20,23-24H2,1-3H3,(H,42,45)(H,43,48)/t27?,28?,31-,32+,35-/m0/s1
• InChIKey: VETIJHBWHSLBCV-SFAIFXBQSA-N
• XLogP: 7.42
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118089447) is oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

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

The canonical SMILES for oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)OCC4CCOCC4)cc3c2)CC1.

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

The InChIKey is VETIJHBWHSLBCV-SFAIFXBQSA-N. The full InChI is InChI=1S/C40H56FN3O8/c1-40(2,3)52-39(48)43-32(23-41)27-9-11-28(12-10-27)37(46)44-18-15-31(26-7-5-4-6-8-26)35(44)36(45)42-30-13-14-33-29(21-30)22-34(51-33)38(47)50-24-25-16-19-49-20-17-25/h13-14,21-22,25-28,31-32,35H,4-12,15-20,23-24H2,1-3H3,(H,42,45)(H,43,48)/t27?,28?,31-,32+,35-/m0/s1.

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

oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 725.90 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-ylmethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118089447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).