[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C47H47N9O7 — CID 68605507

IUPAC[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCNC(=O)c1[nH]c([C@@H]2CCCN2C(=O)[C@H](NC(=O)O)c2ccccc2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C47H47N9O7/c1-48-43(57)40-37(51-42(52-40)36-16-10-26-56(36)44(58)38(53-46(60)61)31-11-5-3-6-12-31)33-23-19-29(20-24-33)28-17-21-30(22-18-28)34-27-49-41(50-34)35-15-9-25-55(35)45(59)39(54-47(62)63-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,35-36,38-39,53H,9-10,15-16,25-26H2,1-2H3,(H,48,57)(H,49,50)(H,51,52)(H,54,62)(H,60,61)/t35-,36-,38+,39+/m0/s1
InChIKeyOKZCQIZIDDZZFC-AOGKYIGRSA-N
MW849.95 g/mol
LogP6.93
Rot. Bonds12

About [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 68605507) has the molecular formula C47H47N9O7 and a molecular weight of 849.95 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID68605507
Molecular FormulaC47H47N9O7
Molecular Weight849.95 g/mol
Exact Mass849.36
IUPAC Name[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCNC(=O)c1[nH]c([C@@H]2CCCN2C(=O)[C@H](NC(=O)O)c2ccccc2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C47H47N9O7/c1-48-43(57)40-37(51-42(52-40)36-16-10-26-56(36)44(58)38(53-46(60)61)31-11-5-3-6-12-31)33-23-19-29(20-24-33)28-17-21-30(22-18-28)34-27-49-41(50-34)35-15-9-25-55(35)45(59)39(54-47(62)63-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,35-36,38-39,53H,9-10,15-16,25-26H2,1-2H3,(H,48,57)(H,49,50)(H,51,52)(H,54,62)(H,60,61)/t35-,36-,38+,39+/m0/s1
InChIKeyOKZCQIZIDDZZFC-AOGKYIGRSA-N
XLogP6.93
TPSA214.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.95
LogP ≤ 56.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic 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
[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 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-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46234368
[(1S)-2-[(2S,4S)-2-[5-[4-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 126506018
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
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
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-[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-[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
[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 67048121

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 68605507) is [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CNC(=O)c1[nH]c([C@@H]2CCCN2C(=O)[C@H](NC(=O)O)c2ccccc2)nc1-c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2)cc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is OKZCQIZIDDZZFC-AOGKYIGRSA-N. The full InChI is InChI=1S/C47H47N9O7/c1-48-43(57)40-37(51-42(52-40)36-16-10-26-56(36)44(58)38(53-46(60)61)31-11-5-3-6-12-31)33-23-19-29(20-24-33)28-17-21-30(22-18-28)34-27-49-41(50-34)35-15-9-25-55(35)45(59)39(54-47(62)63-2)32-13-7-4-8-14-32/h3-8,11-14,17-24,27,35-36,38-39,53H,9-10,15-16,25-26H2,1-2H3,(H,48,57)(H,49,50)(H,51,52)(H,54,62)(H,60,61)/t35-,36-,38+,39+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
[(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 849.95 g/mol, XLogP of 6.93, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(methylcarbamoyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 68605507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).