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

C42H60FN3O8 — CID 118090050

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

cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118090050) has the molecular formula C42H60FN3O8 and a molecular weight of 753.95 g/mol. Its IUPAC name is cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118090050
• Molecular Formula: C42H60FN3O8
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.44
• IUPAC Name: cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)OCC4CCCCC4)cc3c2)CC1
• InChI: InChI=1S/C42H60FN3O8/c1-42(2,3)54-41(50)45-34(24-43)28-10-12-29(13-11-28)39(48)46-21-20-33(27-14-17-32(51-4)18-15-27)37(46)38(47)44-31-16-19-35-30(22-31)23-36(53-35)40(49)52-25-26-8-6-5-7-9-26/h16,19,22-23,26-29,32-34,37H,5-15,17-18,20-21,24-25H2,1-4H3,(H,44,47)(H,45,50)/t27?,28?,29?,32?,33-,34+,37-/m0/s1
• InChIKey: CIILQAJQIVOZFE-DWGAZRDHSA-N
• XLogP: 8.20
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118090050) is cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

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

The canonical SMILES for cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)OCC4CCCCC4)cc3c2)CC1.

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

The InChIKey is CIILQAJQIVOZFE-DWGAZRDHSA-N. The full InChI is InChI=1S/C42H60FN3O8/c1-42(2,3)54-41(50)45-34(24-43)28-10-12-29(13-11-28)39(48)46-21-20-33(27-14-17-32(51-4)18-15-27)37(46)38(47)44-31-16-19-35-30(22-31)23-36(53-35)40(49)52-25-26-8-6-5-7-9-26/h16,19,22-23,26-29,32-34,37H,5-15,17-18,20-21,24-25H2,1-4H3,(H,44,47)(H,45,50)/t27?,28?,29?,32?,33-,34+,37-/m0/s1.

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

cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 753.95 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118090050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).