1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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

C44H62FN3O11 — CID 118089958

About 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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

1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 118089958) has the molecular formula C44H62FN3O11 and a molecular weight of 827.99 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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: 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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: 118089958
• Molecular Formula: C44H62FN3O11
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.44
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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)OC(C)OC(=O)OC4CCCCC4)cc3c2)CC1
• InChI: InChI=1S/C44H62FN3O11/c1-26(56-43(53)57-33-9-7-6-8-10-33)55-41(51)37-24-30-23-31(17-20-36(30)58-37)46-39(49)38-34(27-15-18-32(54-5)19-16-27)21-22-48(38)40(50)29-13-11-28(12-14-29)35(25-45)47-42(52)59-44(2,3)4/h17,20,23-24,26-29,32-35,38H,6-16,18-19,21-22,25H2,1-5H3,(H,46,49)(H,47,52)/t26?,27?,28?,29?,32?,34-,35+,38+/m0/s1
• InChIKey: ZBZGTEHRTKZJIH-NJPPQQMBSA-N
• XLogP: 8.45
• TPSA: 171.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 118089958) is 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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)OC(C)OC(=O)OC4CCCCC4)cc3c2)CC1.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 ZBZGTEHRTKZJIH-NJPPQQMBSA-N. The full InChI is InChI=1S/C44H62FN3O11/c1-26(56-43(53)57-33-9-7-6-8-10-33)55-41(51)37-24-30-23-31(17-20-36(30)58-37)46-39(49)38-34(27-15-18-32(54-5)19-16-27)21-22-48(38)40(50)29-13-11-28(12-14-29)35(25-45)47-42(52)59-44(2,3)4/h17,20,23-24,26-29,32-35,38H,6-16,18-19,21-22,25H2,1-5H3,(H,46,49)(H,47,52)/t26?,27?,28?,29?,32?,34-,35+,38+/m0/s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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?

1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 827.99 g/mol, XLogP of 8.45, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 5-[[(2R,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 118089958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).