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

C53H51N7O6 — CID 58209604

IUPACmethyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C53H51N7O6/c1-65-47(61)31-42(38-11-5-3-6-12-38)51(62)59-29-9-15-45(59)49-54-32-43(56-49)39-25-21-36(22-26-39)34-17-19-35(20-18-34)37-23-27-40(28-24-37)44-33-55-50(57-44)46-16-10-30-60(46)52(63)48(58-53(64)66-2)41-13-7-4-8-14-41/h3-8,11-14,17-28,32-33,42,45-46,48H,9-10,15-16,29-31H2,1-2H3,(H,54,56)(H,55,57)(H,58,64)/t42-,45+,46+,48-/m1/s1
InChIKeyMIQFGYAYMUHKJS-QTKPENBASA-N
MW882.03 g/mol
LogP9.57
Rot. Bonds13

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

methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58209604) has the molecular formula C53H51N7O6 and a molecular weight of 882.03 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
PubChem CID58209604
Molecular FormulaC53H51N7O6
Molecular Weight882.03 g/mol
Exact Mass881.39
IUPAC Namemethyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
SMILESCOC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C53H51N7O6/c1-65-47(61)31-42(38-11-5-3-6-12-38)51(62)59-29-9-15-45(59)49-54-32-43(56-49)39-25-21-36(22-26-39)34-17-19-35(20-18-34)37-23-27-40(28-24-37)44-33-55-50(57-44)46-16-10-30-60(46)52(63)48(58-53(64)66-2)41-13-7-4-8-14-41/h3-8,11-14,17-28,32-33,42,45-46,48H,9-10,15-16,29-31H2,1-2H3,(H,54,56)(H,55,57)(H,58,64)/t42-,45+,46+,48-/m1/s1
InChIKeyMIQFGYAYMUHKJS-QTKPENBASA-N
XLogP9.57
TPSA162.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.03
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58209604) is methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
The InChIKey is MIQFGYAYMUHKJS-QTKPENBASA-N. The full InChI is InChI=1S/C53H51N7O6/c1-65-47(61)31-42(38-11-5-3-6-12-38)51(62)59-29-9-15-45(59)49-54-32-43(56-49)39-25-21-36(22-26-39)34-17-19-35(20-18-34)37-23-27-40(28-24-37)44-33-55-50(57-44)46-16-10-30-60(46)52(63)48(58-53(64)66-2)41-13-7-4-8-14-41/h3-8,11-14,17-28,32-33,42,45-46,48H,9-10,15-16,29-31H2,1-2H3,(H,54,56)(H,55,57)(H,58,64)/t42-,45+,46+,48-/m1/s1.
What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?
methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 882.03 g/mol, XLogP of 9.57, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58209604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).