methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate

C53H60N8O7 — CID 145150434

IUPACmethyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(C[C@H]7OC)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c5c4CCC5)ccc32)[nH]1)C(C)C
InChIInChI=1S/C53H60N8O7/c1-29(2)39(26-55-51(64)67-5)49(62)61-30(3)15-22-42(61)48-56-40-21-17-33-23-32(16-18-35(33)46(40)58-48)34-19-20-38(37-14-10-13-36(34)37)41-27-54-47(57-41)43-24-53(25-44(53)66-4)28-60(43)50(63)45(59-52(65)68-6)31-11-8-7-9-12-31/h7-9,11-12,16-21,23,27,29-30,39,42-45H,10,13-15,22,24-26,28H2,1-6H3,(H,54,57)(H,55,64)(H,56,58)(H,59,65)/t30-,39-,42-,43-,44+,45+,53?/m0/s1
InChIKeyOKTMYMFXWGCGBA-CUXGDENQSA-N
MW921.11 g/mol
LogP8.72
Rot. Bonds12

About methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 145150434) has the molecular formula C53H60N8O7 and a molecular weight of 921.11 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID145150434
Molecular FormulaC53H60N8O7
Molecular Weight921.11 g/mol
Exact Mass920.46
IUPAC Namemethyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(C[C@H]7OC)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c5c4CCC5)ccc32)[nH]1)C(C)C
InChIInChI=1S/C53H60N8O7/c1-29(2)39(26-55-51(64)67-5)49(62)61-30(3)15-22-42(61)48-56-40-21-17-33-23-32(16-18-35(33)46(40)58-48)34-19-20-38(37-14-10-13-36(34)37)41-27-54-47(57-41)43-24-53(25-44(53)66-4)28-60(43)50(63)45(59-52(65)68-6)31-11-8-7-9-12-31/h7-9,11-12,16-21,23,27,29-30,39,42-45H,10,13-15,22,24-26,28H2,1-6H3,(H,54,57)(H,55,64)(H,56,58)(H,59,65)/t30-,39-,42-,43-,44+,45+,53?/m0/s1
InChIKeyOKTMYMFXWGCGBA-CUXGDENQSA-N
XLogP8.72
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.11
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

methyl N-[(1R)-2-[(2S,4S)-2-[7-[7-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 122535551
methyl N-[(2S)-3-methoxy-1-[(2S,5S)-2-[7-[7-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145150332
methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 145150351
methyl N-[2-[2-[7-[3-fluoro-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-3-methylbutyl]carbamate
CID 163647270
methyl (3S)-3-[(5S)-2-[17-[2-[(4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
CID 170372189
methyl N-[(1S)-2-[(2R,4R)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 125379132
methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77335654
2-methyl-5-[5-[7-[2-[5-methyl-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde
CID 145150381
1-[2-[7-[4-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 145150327
tert-butyl (2S,5S)-2-methyl-5-[7-[7-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 122535492
[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 118556777
methyl N-[(2S)-1-[(2S)-2-[5-[2-cyclopropyl-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127051947

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate (CID 145150434) is methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7(C[C@H]7OC)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)c5c4CCC5)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is OKTMYMFXWGCGBA-CUXGDENQSA-N. The full InChI is InChI=1S/C53H60N8O7/c1-29(2)39(26-55-51(64)67-5)49(62)61-30(3)15-22-42(61)48-56-40-21-17-33-23-32(16-18-35(33)46(40)58-48)34-19-20-38(37-14-10-13-36(34)37)41-27-54-47(57-41)43-24-53(25-44(53)66-4)28-60(43)50(63)45(59-52(65)68-6)31-11-8-7-9-12-31/h7-9,11-12,16-21,23,27,29-30,39,42-45H,10,13-15,22,24-26,28H2,1-6H3,(H,54,57)(H,55,64)(H,56,58)(H,59,65)/t30-,39-,42-,43-,44+,45+,53?/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 921.11 g/mol, XLogP of 8.72, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2R,6S)-2-methoxy-6-[5-[7-[2-[(2S,5S)-1-[(2R)-2-[(methoxycarbonylamino)methyl]-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 145150434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).