[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid

C46H48N10O4 — CID 69078282

IUPAC[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESO=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H48N10O4/c57-44(39(53-46(59)60)31-12-4-1-5-13-31)55-24-10-16-37(55)42-49-28-35(51-42)30-18-20-33(21-19-30)41-47-26-34(27-48-41)36-29-50-43(52-36)38-17-11-25-56(38)45(58)40(32-14-6-2-7-15-32)54-22-8-3-9-23-54/h1-2,4-7,12-15,18-21,26-29,37-40,53H,3,8-11,16-17,22-25H2,(H,49,51)(H,50,52)(H,59,60)/t37-,38-,39+,40+/m0/s1
InChIKeyZBGAKPRHLCRBKS-JPYDVTDNSA-N
MW804.96 g/mol
LogP7.49
Rot. Bonds11

About [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid

[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid (PubChem CID 69078282) has the molecular formula C46H48N10O4 and a molecular weight of 804.96 g/mol. Its IUPAC name is [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
PubChem CID69078282
Molecular FormulaC46H48N10O4
Molecular Weight804.96 g/mol
Exact Mass804.39
IUPAC Name[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESO=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H48N10O4/c57-44(39(53-46(59)60)31-12-4-1-5-13-31)55-24-10-16-37(55)42-49-28-35(51-42)30-18-20-33(21-19-30)41-47-26-34(27-48-41)36-29-50-43(52-36)38-17-11-25-56(38)45(58)40(32-14-6-2-7-15-32)54-22-8-3-9-23-54/h1-2,4-7,12-15,18-21,26-29,37-40,53H,3,8-11,16-17,22-25H2,(H,49,51)(H,50,52)(H,59,60)/t37-,38-,39+,40+/m0/s1
InChIKeyZBGAKPRHLCRBKS-JPYDVTDNSA-N
XLogP7.49
TPSA176.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 90122067
methyl-[(1R)-2-[methyl-[(1S)-1-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethyl]amino]-2-oxo-1-phenylethyl]carbamic acid
CID 66770548
[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamic acid
CID 68605314
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclopropylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68605223
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68606205
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopentyloxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68776071
[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamic acid
CID 68607163
(2R)-2-amino-2-phenyl-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70649772
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 58449625
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68606208
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(diethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68607121
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 68606228

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The IUPAC name of [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid (CID 69078282) is [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The canonical SMILES for [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid is O=C(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCCC5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The InChIKey is ZBGAKPRHLCRBKS-JPYDVTDNSA-N. The full InChI is InChI=1S/C46H48N10O4/c57-44(39(53-46(59)60)31-12-4-1-5-13-31)55-24-10-16-37(55)42-49-28-35(51-42)30-18-20-33(21-19-30)41-47-26-34(27-48-41)36-29-50-43(52-36)38-17-11-25-56(38)45(58)40(32-14-6-2-7-15-32)54-22-8-3-9-23-54/h1-2,4-7,12-15,18-21,26-29,37-40,53H,3,8-11,16-17,22-25H2,(H,49,51)(H,50,52)(H,59,60)/t37-,38-,39+,40+/m0/s1.
What are the key properties of [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid has a molecular weight of 804.96 g/mol, XLogP of 7.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 69078282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).