N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

C48H51N9O4S — CID 75151082

IUPACN-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
SMILESCN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5SCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H51N9O4S/c1-54(2)42(37-12-7-4-8-13-37)46(59)56-23-9-14-40(56)43-49-30-38(51-43)34-19-15-32(16-20-34)33-17-21-35(22-18-33)39-31-50-44(52-39)47-57(26-29-62-47)45(58)41(36-10-5-3-6-11-36)53-48(60)55-24-27-61-28-25-55/h3-8,10-13,15-22,30-31,40-42,47H,9,14,23-29H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)
InChIKeyFXWIVXHXAZSSCG-UHFFFAOYSA-N
MW850.06 g/mol
LogP7.46
Rot. Bonds11

About N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide

N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (PubChem CID 75151082) has the molecular formula C48H51N9O4S and a molecular weight of 850.06 g/mol. Its IUPAC name is N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
PubChem CID75151082
Molecular FormulaC48H51N9O4S
Molecular Weight850.06 g/mol
Exact Mass849.38
IUPAC NameN-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
SMILESCN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5SCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H51N9O4S/c1-54(2)42(37-12-7-4-8-13-37)46(59)56-23-9-14-40(56)43-49-30-38(51-43)34-19-15-32(16-20-34)33-17-21-35(22-18-33)39-31-50-44(52-39)47-57(26-29-62-47)45(58)41(36-10-5-3-6-11-36)53-48(60)55-24-27-61-28-25-55/h3-8,10-13,15-22,30-31,40-42,47H,9,14,23-29H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)
InChIKeyFXWIVXHXAZSSCG-UHFFFAOYSA-N
XLogP7.46
TPSA142.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.06
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide with MolForge

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Related Compounds

Daclatasvir
CID 25154714
Daclatasvir Dihydrochloride
CID 25154713
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24737672
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 24897548
2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24898191
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46938006
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49869425
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 50938544

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide (CID 75151082) is N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is CN(C)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5SCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
The InChIKey is FXWIVXHXAZSSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51N9O4S/c1-54(2)42(37-12-7-4-8-13-37)46(59)56-23-9-14-40(56)43-49-30-38(51-43)34-19-15-32(16-20-34)33-17-21-35(22-18-33)39-31-50-44(52-39)47-57(26-29-62-47)45(58)41(36-10-5-3-6-11-36)53-48(60)55-24-27-61-28-25-55/h3-8,10-13,15-22,30-31,40-42,47H,9,14,23-29H2,1-2H3,(H,49,51)(H,50,52)(H,53,60).
What are the key properties of N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide?
N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide has a molecular weight of 850.06 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[5-[4-[4-[2-[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide is sourced from PubChem (CID 75151082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).