methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H70F2N9O6+ — CID 58031895

About methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58031895) has the molecular formula C56H70F2N9O6+ and a molecular weight of 1003.23 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58031895
• Molecular Formula: C56H70F2N9O6+
• Molecular Weight: 1003.23 g/mol
• Exact Mass: 1002.54
• IUPAC Name: methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C1C2CCC(C2)[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@H]6CC7CC[N+]6(C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C56H69F2N9O6/c1-29(2)48(63-55(70)72-5)51(68)46-34-10-11-35(23-34)47(46)53-60-40-15-13-33(25-42(40)62-53)44-17-16-43(66(44)36-26-37(57)50(38(58)27-36)65-19-8-7-9-20-65)32-12-14-39-41(24-32)61-52(59-39)45-22-31-18-21-67(45,28-31)54(69)49(30(3)4)64-56(71)73-6/h12-15,24-27,29-31,34-35,43-49H,7-11,16-23,28H2,1-6H3,(H3-,59,60,61,62,63,64,70,71)/p+1/t31?,34?,35?,43-,44-,45-,46?,47-,48+,49+,67?/m1/s1
• InChIKey: SZAQIOHBZNKOLJ-BCZRHMEYSA-O
• XLogP: 10.06
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.23
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58031895) is methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C1C2CCC(C2)[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@H]6CC7CC[N+]6(C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]c5c4)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SZAQIOHBZNKOLJ-BCZRHMEYSA-O. The full InChI is InChI=1S/C56H69F2N9O6/c1-29(2)48(63-55(70)72-5)51(68)46-34-10-11-35(23-34)47(46)53-60-40-15-13-33(25-42(40)62-53)44-17-16-43(66(44)36-26-37(57)50(38(58)27-36)65-19-8-7-9-20-65)32-12-14-39-41(24-32)61-52(59-39)45-22-31-18-21-67(45,28-31)54(69)49(30(3)4)64-56(71)73-6/h12-15,24-27,29-31,34-35,43-49H,7-11,16-23,28H2,1-6H3,(H3-,59,60,61,62,63,64,70,71)/p+1/t31?,34?,35?,43-,44-,45-,46?,47-,48+,49+,67?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1003.23 g/mol, XLogP of 10.06, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3R)-3-[6-[(2R,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-azoniabicyclo[2.2.1]heptan-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-2-bicyclo[2.2.1]heptanyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58031895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).