methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H44N8O6S — CID 53339553

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)nc54)c3)s2)[nH]1)c1ccccc1
InChIInChI=1S/C46H44N8O6S/c1-59-45(57)51-38(27-11-5-3-6-12-27)43(55)53-23-9-15-34(53)41-47-26-33(49-41)37-22-21-36(61-37)30-17-19-31-29(25-30)18-20-32-40(31)50-42(48-32)35-16-10-24-54(35)44(56)39(52-46(58)60-2)28-13-7-4-8-14-28/h3-8,11-14,17-22,25-26,34-35,38-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t34-,35-,38-,39-/m0/s1
InChIKeyNWOMTBOPONRRFZ-MHAZMVRYSA-N
MW836.98 g/mol
LogP8.36
Rot. Bonds10

About methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 53339553) has the molecular formula C46H44N8O6S and a molecular weight of 836.98 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID53339553
Molecular FormulaC46H44N8O6S
Molecular Weight836.98 g/mol
Exact Mass836.31
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)nc54)c3)s2)[nH]1)c1ccccc1
InChIInChI=1S/C46H44N8O6S/c1-59-45(57)51-38(27-11-5-3-6-12-27)43(55)53-23-9-15-34(53)41-47-26-33(49-41)37-22-21-36(61-37)30-17-19-31-29(25-30)18-20-32-40(31)50-42(48-32)35-16-10-24-54(35)44(56)39(52-46(58)60-2)28-13-7-4-8-14-28/h3-8,11-14,17-22,25-26,34-35,38-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t34-,35-,38-,39-/m0/s1
InChIKeyNWOMTBOPONRRFZ-MHAZMVRYSA-N
XLogP8.36
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.98
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

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C,C'-Dimethyl N,N'-(tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis(1H-benzimidazole-6,2-diyl((2S,3aS,7aS)-octahydro-1H-indole-2,1-diyl)((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis(carbamate)
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Mk-8325
CID 126480214
methyl N-[(1S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]-2-thienyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49846331
((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
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49869012
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[2,3-f][1]benzothiol-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870126
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49870257
methyl N-[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 52950399
methyl N-[(1R)-2-[(2S)-2-[6-[3-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-6-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 53303063
((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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 53339553) is methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-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-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-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(-c3ccc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccccc6)nc54)c3)s2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is NWOMTBOPONRRFZ-MHAZMVRYSA-N. The full InChI is InChI=1S/C46H44N8O6S/c1-59-45(57)51-38(27-11-5-3-6-12-27)43(55)53-23-9-15-34(53)41-47-26-33(49-41)37-22-21-36(61-37)30-17-19-31-29(25-30)18-20-32-40(31)50-42(48-32)35-16-10-24-54(35)44(56)39(52-46(58)60-2)28-13-7-4-8-14-28/h3-8,11-14,17-22,25-26,34-35,38-39H,9-10,15-16,23-24H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t34-,35-,38-,39-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 836.98 g/mol, XLogP of 8.36, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 53339553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).