[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C48H45FN8O7 — CID 66833679

IUPAC[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H45FN8O7/c1-55(48(61)62)42(29-13-7-4-8-14-29)46(59)57-22-10-16-38(57)44-51-27-36(53-44)31-17-19-33(34(49)24-31)40-25-32-23-30(18-20-39(32)64-40)35-26-50-43(52-35)37-15-9-21-56(37)45(58)41(54-47(60)63-2)28-11-5-3-6-12-28/h3-8,11-14,17-20,23-27,37-38,41-42H,9-10,15-16,21-22H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,61,62)/t37-,38-,41+,42+/m0/s1
InChIKeyOBMPPONCJXQALK-WZIOGPPVSA-N
MW864.94 g/mol
LogP8.79
Rot. Bonds11

About [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 66833679) has the molecular formula C48H45FN8O7 and a molecular weight of 864.94 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
PubChem CID66833679
Molecular FormulaC48H45FN8O7
Molecular Weight864.94 g/mol
Exact Mass864.34
IUPAC Name[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H45FN8O7/c1-55(48(61)62)42(29-13-7-4-8-14-29)46(59)57-22-10-16-38(57)44-51-27-36(53-44)31-17-19-33(34(49)24-31)40-25-32-23-30(18-20-39(32)64-40)35-26-50-43(52-35)37-15-9-21-56(37)45(58)41(54-47(60)63-2)28-11-5-3-6-12-28/h3-8,11-14,17-20,23-27,37-38,41-42H,9-10,15-16,21-22H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,61,62)/t37-,38-,41+,42+/m0/s1
InChIKeyOBMPPONCJXQALK-WZIOGPPVSA-N
XLogP8.79
TPSA189.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.94
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 66833679) is [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N(C)C(=O)O)[nH]5)cc4F)cc3c2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
The InChIKey is OBMPPONCJXQALK-WZIOGPPVSA-N. The full InChI is InChI=1S/C48H45FN8O7/c1-55(48(61)62)42(29-13-7-4-8-14-29)46(59)57-22-10-16-38(57)44-51-27-36(53-44)31-17-19-33(34(49)24-31)40-25-32-23-30(18-20-39(32)64-40)35-26-50-43(52-35)37-15-9-21-56(37)45(58)41(54-47(60)63-2)28-11-5-3-6-12-28/h3-8,11-14,17-20,23-27,37-38,41-42H,9-10,15-16,21-22H2,1-2H3,(H,50,52)(H,51,53)(H,54,60)(H,61,62)/t37-,38-,41+,42+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?
[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 864.94 g/mol, XLogP of 8.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 66833679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).