[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate

C44H42N8O5 — CID 122640015

IUPAC[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
SMILESNC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNC(=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H42N8O5/c45-44(56)57-39(32-9-3-1-4-10-32)43(55)52-24-8-14-37(52)41-47-26-35(50-41)31-21-17-29(18-22-31)28-15-19-30(20-16-28)34-25-46-40(49-34)36-13-7-23-51(36)38(53)27-48-42(54)33-11-5-2-6-12-33/h1-6,9-12,15-22,25-26,36-37,39H,7-8,13-14,23-24,27H2,(H2,45,56)(H,46,49)(H,47,50)(H,48,54)/t36-,37-,39+/m0/s1
InChIKeyHDXYJMLSEFXOOC-BQNIOCEISA-N
MW762.87 g/mol
LogP6.73
Rot. Bonds11

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate (PubChem CID 122640015) has the molecular formula C44H42N8O5 and a molecular weight of 762.87 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate.

Molecular Properties

Compound Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
PubChem CID122640015
Molecular FormulaC44H42N8O5
Molecular Weight762.87 g/mol
Exact Mass762.33
IUPAC Name[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
SMILESNC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNC(=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H42N8O5/c45-44(56)57-39(32-9-3-1-4-10-32)43(55)52-24-8-14-37(52)41-47-26-35(50-41)31-21-17-29(18-22-31)28-15-19-30(20-16-28)34-25-46-40(49-34)36-13-7-23-51(36)38(53)27-48-42(54)33-11-5-2-6-12-33/h1-6,9-12,15-22,25-26,36-37,39H,7-8,13-14,23-24,27H2,(H2,45,56)(H,46,49)(H,47,50)(H,48,54)/t36-,37-,39+/m0/s1
InChIKeyHDXYJMLSEFXOOC-BQNIOCEISA-N
XLogP6.73
TPSA179.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.87
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate with MolForge

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Related Compounds

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate
CID 122639985
[(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] N-methylcarbamate
CID 91329661
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyridazin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71080256
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
[(2R)-1-[(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]-1-oxobutan-2-yl] carbamate
CID 71149716
methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 67463553
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71149926
[2-[2-[5-[4-[4-[2-(1-butanoylpyrrolidin-2-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 145196171
[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
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone
CID 130410136
[(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-[(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] N-methylcarbamate
CID 123502798

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate (CID 122640015) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate.
What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate is NC(=O)O[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CNC(=O)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
The InChIKey is HDXYJMLSEFXOOC-BQNIOCEISA-N. The full InChI is InChI=1S/C44H42N8O5/c45-44(56)57-39(32-9-3-1-4-10-32)43(55)52-24-8-14-37(52)41-47-26-35(50-41)31-21-17-29(18-22-31)28-15-19-30(20-16-28)34-25-46-40(49-34)36-13-7-23-51(36)38(53)27-48-42(54)33-11-5-2-6-12-33/h1-6,9-12,15-22,25-26,36-37,39H,7-8,13-14,23-24,27H2,(H2,45,56)(H,46,49)(H,47,50)(H,48,54)/t36-,37-,39+/m0/s1.
What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate?
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate has a molecular weight of 762.87 g/mol, XLogP of 6.73, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-benzamidoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] carbamate is sourced from PubChem (CID 122640015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).