methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C46H52N8O8S2 — CID 87426102

About methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 87426102) has the molecular formula C46H52N8O8S2 and a molecular weight of 909.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87426102
• Molecular Formula: C46H52N8O8S2
• Molecular Weight: 909.10 g/mol
• Exact Mass: 908.33
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)sc3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc34)cc2[nH]1
• InChI: InChI=1S/C46H52N8O8S2/c1-24(2)39(52-46(58)62-4)44(56)53-17-6-7-36(53)41-47-23-35(50-41)27-10-14-31-30-13-9-26(21-37(30)63-38(31)22-27)25-11-15-32-34(20-25)49-42(48-32)40-28-8-12-29(19-28)54(40)43(55)33(51-45(57)61-3)16-18-64(5,59)60/h9-11,13-15,20-24,28-29,33,36,39-40H,6-8,12,16-19H2,1-5H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t28-,29+,33-,36-,39-,40-/m0/s1
• InChIKey: PYYDVKRDKPKGQC-PSYOYRLOSA-N
• XLogP: 7.24
• TPSA: 208.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.10
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 87426102) is methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)sc3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc34)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PYYDVKRDKPKGQC-PSYOYRLOSA-N. The full InChI is InChI=1S/C46H52N8O8S2/c1-24(2)39(52-46(58)62-4)44(56)53-17-6-7-36(53)41-47-23-35(50-41)27-10-14-31-30-13-9-26(21-37(30)63-38(31)22-27)25-11-15-32-34(20-25)49-42(48-32)40-28-8-12-29(19-28)54(40)43(55)33(51-45(57)61-3)16-18-64(5,59)60/h9-11,13-15,20-24,28-29,33,36,39-40H,6-8,12,16-19H2,1-5H3,(H,47,50)(H,48,49)(H,51,57)(H,52,58)/t28-,29+,33-,36-,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.10 g/mol, XLogP of 7.24, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87426102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).