methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C43H42N8O6 — CID 68786260

IUPACmethyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)c3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C43H42N8O6/c1-56-43(55)49-36(26-11-4-2-5-12-26)40(52)50-21-10-18-35(50)39-46-31-20-19-29(24-32(31)47-39)28-15-8-16-30(23-28)33-25-45-38(48-33)34-17-9-22-51(34)41(53)37(57-42(44)54)27-13-6-3-7-14-27/h2-8,11-16,19-20,23-25,34-37H,9-10,17-18,21-22H2,1H3,(H2,44,54)(H,45,48)(H,46,47)(H,49,55)/t34-,35-,36+,37+/m0/s1
InChIKeyIWNLJSWLEQRNOM-DNMDQSTESA-N
MW766.86 g/mol
LogP6.88
Rot. Bonds10

About methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 68786260) has the molecular formula C43H42N8O6 and a molecular weight of 766.86 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID68786260
Molecular FormulaC43H42N8O6
Molecular Weight766.86 g/mol
Exact Mass766.32
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)c3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C43H42N8O6/c1-56-43(55)49-36(26-11-4-2-5-12-26)40(52)50-21-10-18-35(50)39-46-31-20-19-29(24-32(31)47-39)28-15-8-16-30(23-28)33-25-45-38(48-33)34-17-9-22-51(34)41(53)37(57-42(44)54)27-13-6-3-7-14-27/h2-8,11-16,19-20,23-25,34-37H,9-10,17-18,21-22H2,1H3,(H2,44,54)(H,45,48)(H,46,47)(H,49,55)/t34-,35-,36+,37+/m0/s1
InChIKeyIWNLJSWLEQRNOM-DNMDQSTESA-N
XLogP6.88
TPSA188.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

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
((S)-1-[(S)-2-[5-(4'-{2-[(S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-benzoimidazol-5-yl]-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 49868881
((S)-1-{(2S,4S)-2-[5-(4'-{2-[(2S,4S)-1-((S)-2-methoxycarbonylamino-3-methyl-butyryl)-4-methyl-pyrrolidin-2-yl]-1H-imidazol-4-yl}-biphenyl-4-yl)-1H-benzoimidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester
CID 53389570
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 76332616
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127049277
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,10E,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadec-10-en-16-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052853
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-(methoxymethyl)-1H-benzimidazol-5-yl]phenyl]-4-(methoxymethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134143095
methyl N-[(1S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
CID 155514161
methyl N-[(R)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-phenylmethyl]carbamate
CID 155526994
methyl N-[(1R)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[[(1S)-1-(methoxycarbonylamino)-2-methylpropyl]carbamoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 155531370
methyl N-[(1S,2S)-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylbutyl]carbamate
CID 155532010
methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]propyl]carbamate
CID 155554271

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 68786260) is methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](OC(N)=O)c5ccccc5)[nH]4)c3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is IWNLJSWLEQRNOM-DNMDQSTESA-N. The full InChI is InChI=1S/C43H42N8O6/c1-56-43(55)49-36(26-11-4-2-5-12-26)40(52)50-21-10-18-35(50)39-46-31-20-19-29(24-32(31)47-39)28-15-8-16-30(23-28)33-25-45-38(48-33)34-17-9-22-51(34)41(53)37(57-42(44)54)27-13-6-3-7-14-27/h2-8,11-16,19-20,23-25,34-37H,9-10,17-18,21-22H2,1H3,(H2,44,54)(H,45,48)(H,46,47)(H,49,55)/t34-,35-,36+,37+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 766.86 g/mol, XLogP of 6.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[6-[3-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 68786260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).