methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C47H55FN8O7 — CID 67682434

IUPACmethyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C)C[C@H](C)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)c(F)c4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C47H55FN8O7/c1-23(2)38(53-46(59)61-5)44(57)55-25(4)17-24(3)41(55)43-50-34-12-9-29-18-27(7-10-31(29)40(34)52-43)28-8-11-32(33(48)19-28)35-22-49-42(51-35)37-21-30-20-36(30)56(37)45(58)39(54-47(60)62-6)26-13-15-63-16-14-26/h7-12,18-19,22-26,30,36-39,41H,13-17,20-21H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t24-,25+,30?,36+,37-,38-,39-,41-/m0/s1
InChIKeyCTOLVZDGIJWAFR-YYEQXXPESA-N
MW863.00 g/mol
LogP7.40
Rot. Bonds10

About methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 67682434) has the molecular formula C47H55FN8O7 and a molecular weight of 863.00 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID67682434
Molecular FormulaC47H55FN8O7
Molecular Weight863.00 g/mol
Exact Mass862.42
IUPAC Namemethyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H](C)C[C@H](C)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)c(F)c4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C47H55FN8O7/c1-23(2)38(53-46(59)61-5)44(57)55-25(4)17-24(3)41(55)43-50-34-12-9-29-18-27(7-10-31(29)40(34)52-43)28-8-11-32(33(48)19-28)35-22-49-42(51-35)37-21-30-20-36(30)56(37)45(58)39(54-47(60)62-6)26-13-15-63-16-14-26/h7-12,18-19,22-26,30,36-39,41H,13-17,20-21H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t24-,25+,30?,36+,37-,38-,39-,41-/m0/s1
InChIKeyCTOLVZDGIJWAFR-YYEQXXPESA-N
XLogP7.40
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 67682434) is methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](C)C[C@H](C)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC7C[C@H]7N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)c(F)c4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is CTOLVZDGIJWAFR-YYEQXXPESA-N. The full InChI is InChI=1S/C47H55FN8O7/c1-23(2)38(53-46(59)61-5)44(57)55-25(4)17-24(3)41(55)43-50-34-12-9-29-18-27(7-10-31(29)40(34)52-43)28-8-11-32(33(48)19-28)35-22-49-42(51-35)37-21-30-20-36(30)56(37)45(58)39(54-47(60)62-6)26-13-15-63-16-14-26/h7-12,18-19,22-26,30,36-39,41H,13-17,20-21H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t24-,25+,30?,36+,37-,38-,39-,41-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 863.00 g/mol, XLogP of 7.40, 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-[(1R,3S)-3-[5-[2-fluoro-4-[2-[(2S,3S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 67682434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).