N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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 46215587

IUPACN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)[C@H](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)/t40-,41+,42+,47-/m0/s1
InChIKeyFXWIVXHXAZSSCG-XRGGNWLWSA-N
MW850.06 g/mol
LogP7.46
Rot. Bonds11

About N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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 46215587) has the molecular formula C48H51N9O4S and a molecular weight of 850.06 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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 CID46215587
Molecular FormulaC48H51N9O4S
Molecular Weight850.06 g/mol
Exact Mass849.38
IUPAC NameN-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)[C@H](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)/t40-,41+,42+,47-/m0/s1
InChIKeyFXWIVXHXAZSSCG-XRGGNWLWSA-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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 46215587) is N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)[C@H](NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-XRGGNWLWSA-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)/t40-,41+,42+,47-/m0/s1.
What are the key properties of N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-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 46215587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).