2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

C47H54N8O6 — CID 90122131

IUPAC2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5CCN(C(=O)O)C(C(C)(C)C)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H54N8O6/c1-47(2,3)39-26-34(22-25-55(39)46(59)60)43(56)53-23-8-12-37(53)41-48-27-35(50-41)31-18-14-29(15-19-31)30-16-20-32(21-17-30)36-28-49-42(51-36)38-13-9-24-54(38)44(57)40(52-45(58)61-4)33-10-6-5-7-11-33/h5-7,10-11,14-21,27-28,34,37-40H,8-9,12-13,22-26H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t34?,37-,38-,39?,40+/m0/s1
InChIKeySNUBLGHZKGBUNN-GPFVMDMRSA-N
MW827.00 g/mol
LogP8.36
Rot. Bonds9

About 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 90122131) has the molecular formula C47H54N8O6 and a molecular weight of 827.00 g/mol. Its IUPAC name is 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
PubChem CID90122131
Molecular FormulaC47H54N8O6
Molecular Weight827.00 g/mol
Exact Mass826.42
IUPAC Name2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5CCN(C(=O)O)C(C(C)(C)C)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H54N8O6/c1-47(2,3)39-26-34(22-25-55(39)46(59)60)43(56)53-23-8-12-37(53)41-48-27-35(50-41)31-18-14-29(15-19-31)30-16-20-32(21-17-30)36-28-49-42(51-36)38-13-9-24-54(38)44(57)40(52-45(58)61-4)33-10-6-5-7-11-33/h5-7,10-11,14-21,27-28,34,37-40H,8-9,12-13,22-26H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t34?,37-,38-,39?,40+/m0/s1
InChIKeySNUBLGHZKGBUNN-GPFVMDMRSA-N
XLogP8.36
TPSA176.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 74409532
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118928254
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59668783
(2S)-2-[5-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 175263893
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(dimethylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 90896764
methyl N-[2-oxo-1-phenyl-2-[2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90740119
methyl N-[2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 126647097
methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123362987
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118569549
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2S)-2-aminocyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70986657
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59372514
ethane;methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S,5R)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-5-phenylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 143630622

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid (CID 90122131) is 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C5CCN(C(=O)O)C(C(C)(C)C)C5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
The InChIKey is SNUBLGHZKGBUNN-GPFVMDMRSA-N. The full InChI is InChI=1S/C47H54N8O6/c1-47(2,3)39-26-34(22-25-55(39)46(59)60)43(56)53-23-8-12-37(53)41-48-27-35(50-41)31-18-14-29(15-19-31)30-16-20-32(21-17-30)36-28-49-42(51-36)38-13-9-24-54(38)44(57)40(52-45(58)61-4)33-10-6-5-7-11-33/h5-7,10-11,14-21,27-28,34,37-40H,8-9,12-13,22-26H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t34?,37-,38-,39?,40+/m0/s1.
What are the key properties of 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 827.00 g/mol, XLogP of 8.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).