methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate

C44H43N7O4 — CID 158094160

About methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate

methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate (PubChem CID 158094160) has the molecular formula C44H43N7O4 and a molecular weight of 733.87 g/mol. Its IUPAC name is methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate
• PubChem CID: 158094160
• Molecular Formula: C44H43N7O4
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.34
• IUPAC Name: methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(C4=CN=C([C@@H]5CCCN5C(=O)Cc5ccccc5)C4)cn3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H43N7O4/c1-55-41(53)24-35(30-12-6-3-7-13-30)44(54)51-21-9-15-39(51)43-48-28-37(49-43)31-16-18-32(19-17-31)42-46-26-34(27-47-42)33-23-36(45-25-33)38-14-8-20-50(38)40(52)22-29-10-4-2-5-11-29/h2-7,10-13,16-19,25-28,35,38-39H,8-9,14-15,20-24H2,1H3,(H,48,49)/t35-,38+,39+/m1/s1
• InChIKey: FOLWJPZEMQQYHF-QFBHKPDYSA-N
• XLogP: 6.96
• TPSA: 133.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate?

The IUPAC name of methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate (CID 158094160) is methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(C4=CN=C([C@@H]5CCCN5C(=O)Cc5ccccc5)C4)cn3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate?

The InChIKey is FOLWJPZEMQQYHF-QFBHKPDYSA-N. The full InChI is InChI=1S/C44H43N7O4/c1-55-41(53)24-35(30-12-6-3-7-13-30)44(54)51-21-9-15-39(51)43-48-28-37(49-43)31-16-18-32(19-17-31)42-46-26-34(27-47-42)33-23-36(45-25-33)38-14-8-20-50(38)40(52)22-29-10-4-2-5-11-29/h2-7,10-13,16-19,25-28,35,38-39H,8-9,14-15,20-24H2,1H3,(H,48,49)/t35-,38+,39+/m1/s1.

What are the key properties of methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate?

methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate has a molecular weight of 733.87 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 158094160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).