[(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

C43H50N8O4 — CID 68607121

IUPAC[(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
SMILESCC[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)N(CC)CC
InChIInChI=1S/C43H50N8O4/c1-4-35(49(5-2)6-3)41(52)50-24-10-14-36(50)39-44-26-33(46-39)30-20-16-28(17-21-30)29-18-22-31(23-19-29)34-27-45-40(47-34)37-15-11-25-51(37)42(53)38(48-43(54)55)32-12-8-7-9-13-32/h7-9,12-13,16-23,26-27,35-38,48H,4-6,10-11,14-15,24-25H2,1-3H3,(H,44,46)(H,45,47)(H,54,55)/t35-,36?,37-,38+/m0/s1
InChIKeyJSOGWYQTXDDRIK-IZTVITPDSA-N
MW742.93 g/mol
LogP7.59
Rot. Bonds13

About [(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

[(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 (PubChem CID 68607121) has the molecular formula C43H50N8O4 and a molecular weight of 742.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68607121
Molecular FormulaC43H50N8O4
Molecular Weight742.93 g/mol
Exact Mass742.40
IUPAC Name[(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
SMILESCC[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)N(CC)CC
InChIInChI=1S/C43H50N8O4/c1-4-35(49(5-2)6-3)41(52)50-24-10-14-36(50)39-44-26-33(46-39)30-20-16-28(17-21-30)29-18-22-31(23-19-29)34-27-45-40(47-34)37-15-11-25-51(37)42(53)38(48-43(54)55)32-12-8-7-9-13-32/h7-9,12-13,16-23,26-27,35-38,48H,4-6,10-11,14-15,24-25H2,1-3H3,(H,44,46)(H,45,47)(H,54,55)/t35-,36?,37-,38+/m0/s1
InChIKeyJSOGWYQTXDDRIK-IZTVITPDSA-N
XLogP7.59
TPSA150.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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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
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67463488
[(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-(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-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68605440
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 69265429
[(2S)-1-[(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]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67147017
[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 68607184
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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)N(CC)CC.
What is the InChIKey of [(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?
The InChIKey is JSOGWYQTXDDRIK-IZTVITPDSA-N. The full InChI is InChI=1S/C43H50N8O4/c1-4-35(49(5-2)6-3)41(52)50-24-10-14-36(50)39-44-26-33(46-39)30-20-16-28(17-21-30)29-18-22-31(23-19-29)34-27-45-40(47-34)37-15-11-25-51(37)42(53)38(48-43(54)55)32-12-8-7-9-13-32/h7-9,12-13,16-23,26-27,35-38,48H,4-6,10-11,14-15,24-25H2,1-3H3,(H,44,46)(H,45,47)(H,54,55)/t35-,36?,37-,38+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 742.93 g/mol, XLogP of 7.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68607121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).