methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate

C40H40FN3O7 — CID 91297762

About methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate

methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate (PubChem CID 91297762) has the molecular formula C40H40FN3O7 and a molecular weight of 693.77 g/mol. Its IUPAC name is methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate
• PubChem CID: 91297762
• Molecular Formula: C40H40FN3O7
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.29
• IUPAC Name: methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate
• SMILES: COCc1cccc(-c2cc(CNC(=O)c3c(-c4ccccc4)c(-c4ccc(F)cc4)c(C=CC(=O)C[C@@H](O)CC(=O)OC)n3C(C)C)no2)c1
• InChI: InChI=1S/C40H40FN3O7/c1-25(2)44-34(18-17-32(45)21-33(46)22-36(47)50-4)37(28-13-15-30(41)16-14-28)38(27-10-6-5-7-11-27)39(44)40(48)42-23-31-20-35(51-43-31)29-12-8-9-26(19-29)24-49-3/h5-20,25,33,46H,21-24H2,1-4H3,(H,42,48)/t33-/m1/s1
• InChIKey: VKQYQUQRWIEDED-MGBGTMOVSA-N
• XLogP: 7.17
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate?

The IUPAC name of methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate (CID 91297762) is methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate.

What is the SMILES notation for methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate?

The canonical SMILES for methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate is COCc1cccc(-c2cc(CNC(=O)c3c(-c4ccccc4)c(-c4ccc(F)cc4)c(C=CC(=O)C[C@@H](O)CC(=O)OC)n3C(C)C)no2)c1.

What is the InChIKey of methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate?

The InChIKey is VKQYQUQRWIEDED-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H40FN3O7/c1-25(2)44-34(18-17-32(45)21-33(46)22-36(47)50-4)37(28-13-15-30(41)16-14-28)38(27-10-6-5-7-11-27)39(44)40(48)42-23-31-20-35(51-43-31)29-12-8-9-26(19-29)24-49-3/h5-20,25,33,46H,21-24H2,1-4H3,(H,42,48)/t33-/m1/s1.

What are the key properties of methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate?

methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate has a molecular weight of 693.77 g/mol, XLogP of 7.17, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 91297762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).