methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate

C44H45F2N7O6 — CID 158340814

About methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate

methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate (PubChem CID 158340814) has the molecular formula C44H45F2N7O6 and a molecular weight of 805.88 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate
• PubChem CID: 158340814
• Molecular Formula: C44H45F2N7O6
• Molecular Weight: 805.88 g/mol
• Exact Mass: 805.34
• IUPAC Name: methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate
• SMILES: COC(=O)CC(C(=O)C1CCN[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)c(F)c3)cc2F)[nH]1)C1CC1
• InChI: InChI=1S/C44H45F2N7O6/c1-58-37(54)21-31(24-10-11-24)40(55)30-16-17-47-39(30)42-49-23-35(51-42)29-15-13-27(20-33(29)46)26-12-14-28(32(45)19-26)34-22-48-41(50-34)36-9-6-18-53(36)43(56)38(52-44(57)59-2)25-7-4-3-5-8-25/h3-5,7-8,12-15,19-20,22-24,30-31,36,38-39,47H,6,9-11,16-18,21H2,1-2H3,(H,48,50)(H,49,51)(H,52,57)/t30?,31?,36-,38+,39+/m0/s1
• InChIKey: GRDGSANIOGHLAP-LRXGPUFXSA-N
• XLogP: 6.98
• TPSA: 171.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.88
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate?

The IUPAC name of methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate (CID 158340814) is methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate is COC(=O)CC(C(=O)C1CCN[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)c(F)c3)cc2F)[nH]1)C1CC1.

What is the InChIKey of methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate?

The InChIKey is GRDGSANIOGHLAP-LRXGPUFXSA-N. The full InChI is InChI=1S/C44H45F2N7O6/c1-58-37(54)21-31(24-10-11-24)40(55)30-16-17-47-39(30)42-49-23-35(51-42)29-15-13-27(20-33(29)46)26-12-14-28(32(45)19-26)34-22-48-41(50-34)36-9-6-18-53(36)43(56)38(52-44(57)59-2)25-7-4-3-5-8-25/h3-5,7-8,12-15,19-20,22-24,30-31,36,38-39,47H,6,9-11,16-18,21H2,1-2H3,(H,48,50)(H,49,51)(H,52,57)/t30?,31?,36-,38+,39+/m0/s1.

What are the key properties of methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate?

methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate has a molecular weight of 805.88 g/mol, XLogP of 6.98, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclopropyl-4-[(2R)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl]-4-oxobutanoate is sourced from PubChem (CID 158340814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).