methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H50N8O6 — CID 59372514

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H50N8O6/c1-58-44(56)50-34-13-7-6-12-33(34)42(54)52-24-8-14-37(52)40-46-26-35(48-40)30-20-16-28(17-21-30)29-18-22-31(23-19-29)36-27-47-41(49-36)38-15-9-25-53(38)43(55)39(51-45(57)59-2)32-10-4-3-5-11-32/h3-5,10-11,16-23,26-27,33-34,37-39H,6-9,12-15,24-25H2,1-2H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34+,37-,38-,39-/m0/s1
InChIKeyXQAXIJMZZYRTKE-SSIMDTNASA-N
MW798.95 g/mol
LogP7.47
Rot. Bonds10

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 59372514) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID59372514
Molecular FormulaC45H50N8O6
Molecular Weight798.95 g/mol
Exact Mass798.39
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H50N8O6/c1-58-44(56)50-34-13-7-6-12-33(34)42(54)52-24-8-14-37(52)40-46-26-35(48-40)30-20-16-28(17-21-30)29-18-22-31(23-19-29)36-27-47-41(49-36)38-15-9-25-53(38)43(55)39(51-45(57)59-2)32-10-4-3-5-11-32/h3-5,10-11,16-23,26-27,33-34,37-39H,6-9,12-15,24-25H2,1-2H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34+,37-,38-,39-/m0/s1
InChIKeyXQAXIJMZZYRTKE-SSIMDTNASA-N
XLogP7.47
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.95
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2S)-2-aminocyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70986657
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-[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
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
CID 123828207
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-[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
methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123362987
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
[(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
CID 68605490
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]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 methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 59372514) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]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 methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]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 methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is XQAXIJMZZYRTKE-SSIMDTNASA-N. The full InChI is InChI=1S/C45H50N8O6/c1-58-44(56)50-34-13-7-6-12-33(34)42(54)52-24-8-14-37(52)40-46-26-35(48-40)30-20-16-28(17-21-30)29-18-22-31(23-19-29)36-27-47-41(49-36)38-15-9-25-53(38)43(55)39(51-45(57)59-2)32-10-4-3-5-11-32/h3-5,10-11,16-23,26-27,33-34,37-39H,6-9,12-15,24-25H2,1-2H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t33-,34+,37-,38-,39-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]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 798.95 g/mol, XLogP of 7.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]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 59372514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).