methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate

C52H62FN3O10 — CID 158790222

About methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate

methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate (PubChem CID 158790222) has the molecular formula C52H62FN3O10 and a molecular weight of 908.08 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate
• PubChem CID: 158790222
• Molecular Formula: C52H62FN3O10
• Molecular Weight: 908.08 g/mol
• Exact Mass: 907.44
• IUPAC Name: methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate
• SMILES: COC(=O)CC(C(=O)N1CCC[C@H]1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)[C@H]4CCOC4)cc3)N2c2ccc(F)cc2)cc1)[C@H]1CCOC1
• InChI: InChI=1S/C52H62FN3O10/c1-63-49(59)29-41(37-21-25-65-31-37)51(61)54-23-3-5-45(54)47(57)27-33-7-11-35(12-8-33)43-19-20-44(56(43)40-17-15-39(53)16-18-40)36-13-9-34(10-14-36)28-48(58)46-6-4-24-55(46)52(62)42(30-50(60)64-2)38-22-26-66-32-38/h7-18,37-38,41-46H,3-6,19-32H2,1-2H3/t37-,38-,41-,42?,43-,44-,45-,46-/m0/s1
• InChIKey: QMZJLGJUTWEMOZ-YYWZMASYSA-N
• XLogP: 6.55
• TPSA: 149.06 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.08
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate?

The IUPAC name of methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate (CID 158790222) is methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate.

What is the SMILES notation for methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate?

The canonical SMILES for methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate is COC(=O)CC(C(=O)N1CCC[C@H]1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)[C@H]4CCOC4)cc3)N2c2ccc(F)cc2)cc1)[C@H]1CCOC1.

What is the InChIKey of methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate?

The InChIKey is QMZJLGJUTWEMOZ-YYWZMASYSA-N. The full InChI is InChI=1S/C52H62FN3O10/c1-63-49(59)29-41(37-21-25-65-31-37)51(61)54-23-3-5-45(54)47(57)27-33-7-11-35(12-8-33)43-19-20-44(56(43)40-17-15-39(53)16-18-40)36-13-9-34(10-14-36)28-48(58)46-6-4-24-55(46)52(62)42(30-50(60)64-2)38-22-26-66-32-38/h7-18,37-38,41-46H,3-6,19-32H2,1-2H3/t37-,38-,41-,42?,43-,44-,45-,46-/m0/s1.

What are the key properties of methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate?

methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate has a molecular weight of 908.08 g/mol, XLogP of 6.55, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-2-[2-[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-[(3R)-oxolan-3-yl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidin-1-yl]-4-oxo-3-[(3R)-oxolan-3-yl]butanoate is sourced from PubChem (CID 158790222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).