methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C81H92N20O16 — CID 123550785

IUPACmethyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC#CC(OC)C(NC(=O)OC)C(=O)N1CCCC1c1nc2cc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]c5c4)nn3)cc(C3CCN(C(=O)C(NC(=O)OC)C(C)OC)C3c3nc4ccc(-c5cnc(-c6ccc7nc(C8CCCN8C(=O)C(NC(=O)OC)C(C)OC)[nH]c7c6)nc5)cc4[nH]3)c2[nH]1
InChIInChI=1S/C81H92N20O16/c1-13-62(113-8)67(95-81(109)117-12)77(105)100-31-16-19-61(100)72-90-58-37-46(51-27-26-50(96-97-51)44-21-24-52-56(35-44)87-70(84-52)59-17-14-29-98(59)74(102)63(40(2)110-5)92-78(106)114-9)33-49(66(58)91-72)48-28-32-101(76(104)65(42(4)112-7)94-80(108)116-11)68(48)73-86-54-23-20-43(34-55(54)89-73)47-38-82-69(83-39-47)45-22-25-53-57(36-45)88-71(85-53)60-18-15-30-99(60)75(103)64(41(3)111-6)93-79(107)115-10/h1,20-27,33-42,48,59-65,67-68H,14-19,28-32H2,2-12H3,(H,84,87)(H,85,88)(H,86,89)(H,90,91)(H,92,106)(H,93,107)(H,94,108)(H,95,109)
InChIKeySQISZTQQTWZAPH-UHFFFAOYSA-N
MW1601.75 g/mol
LogP8.14
Rot. Bonds25

About methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123550785) has the molecular formula C81H92N20O16 and a molecular weight of 1601.75 g/mol. Its IUPAC name is methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID123550785
Molecular FormulaC81H92N20O16
Molecular Weight1601.75 g/mol
Exact Mass1600.70
IUPAC Namemethyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC#CC(OC)C(NC(=O)OC)C(=O)N1CCCC1c1nc2cc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]c5c4)nn3)cc(C3CCN(C(=O)C(NC(=O)OC)C(C)OC)C3c3nc4ccc(-c5cnc(-c6ccc7nc(C8CCCN8C(=O)C(NC(=O)OC)C(C)OC)[nH]c7c6)nc5)cc4[nH]3)c2[nH]1
InChIInChI=1S/C81H92N20O16/c1-13-62(113-8)67(95-81(109)117-12)77(105)100-31-16-19-61(100)72-90-58-37-46(51-27-26-50(96-97-51)44-21-24-52-56(35-44)87-70(84-52)59-17-14-29-98(59)74(102)63(40(2)110-5)92-78(106)114-9)33-49(66(58)91-72)48-28-32-101(76(104)65(42(4)112-7)94-80(108)116-11)68(48)73-86-54-23-20-43(34-55(54)89-73)47-38-82-69(83-39-47)45-22-25-53-57(36-45)88-71(85-53)60-18-15-30-99(60)75(103)64(41(3)111-6)93-79(107)115-10/h1,20-27,33-42,48,59-65,67-68H,14-19,28-32H2,2-12H3,(H,84,87)(H,85,88)(H,86,89)(H,90,91)(H,92,106)(H,93,107)(H,94,108)(H,95,109)
InChIKeySQISZTQQTWZAPH-UHFFFAOYSA-N
XLogP8.14
TPSA437.76 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.75
LogP ≤ 58.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Pibrentasvir
CID 58031952
Desfluoro Pibrentasvir Impurity
CID 58031892
methyl N-[(2S)-1-[(2S,4R)-4-methoxy-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052563
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-4-(2-methoxyethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052830
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-[(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
Methyl N-[(1S,2R)-2-methoxy-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-[(methoxycarbonyl)amino]-1-oxobutyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]-2-naphthalenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]propyl]carbamate
CID 52919004
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 52919006
methyl N-[(2S,3S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 52919250
methyl N-[(2S,3S)-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 52919251
methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58449859

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123550785) is methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C#CC(OC)C(NC(=O)OC)C(=O)N1CCCC1c1nc2cc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]c5c4)nn3)cc(C3CCN(C(=O)C(NC(=O)OC)C(C)OC)C3c3nc4ccc(-c5cnc(-c6ccc7nc(C8CCCN8C(=O)C(NC(=O)OC)C(C)OC)[nH]c7c6)nc5)cc4[nH]3)c2[nH]1.
What is the InChIKey of methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is SQISZTQQTWZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H92N20O16/c1-13-62(113-8)67(95-81(109)117-12)77(105)100-31-16-19-61(100)72-90-58-37-46(51-27-26-50(96-97-51)44-21-24-52-56(35-44)87-70(84-52)59-17-14-29-98(59)74(102)63(40(2)110-5)92-78(106)114-9)33-49(66(58)91-72)48-28-32-101(76(104)65(42(4)112-7)94-80(108)116-11)68(48)73-86-54-23-20-43(34-55(54)89-73)47-38-82-69(83-39-47)45-22-25-53-57(36-45)88-71(85-53)60-18-15-30-99(60)75(103)64(41(3)111-6)93-79(107)115-10/h1,20-27,33-42,48,59-65,67-68H,14-19,28-32H2,2-12H3,(H,84,87)(H,85,88)(H,86,89)(H,90,91)(H,92,106)(H,93,107)(H,94,108)(H,95,109).
What are the key properties of methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 1601.75 g/mol, XLogP of 8.14, 25 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methoxy-1-[2-[6-[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-3-[6-[6-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyridazin-3-yl]-2-[1-[3-methoxy-2-(methoxycarbonylamino)pent-4-ynoyl]pyrrolidin-2-yl]-3H-benzimidazol-4-yl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123550785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).