tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate

C56H57N11O10S2 — CID 140900971

About tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 140900971) has the molecular formula C56H57N11O10S2 and a molecular weight of 1108.27 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 140900971
• Molecular Formula: C56H57N11O10S2
• Molecular Weight: 1108.27 g/mol
• Exact Mass: 1107.37
• IUPAC Name: tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@@H]3C[C@@H](CN4C(=O)c5ccccc5C4=O)N(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C56H57N11O10S2/c1-56(2,3)77-55(70)65-32-37(28-38(65)33-66-52(68)44-10-7-8-11-45(44)53(66)69)61-78(71)47-27-26-42(43-12-9-13-46-49(43)59-54(57)58-46)48(51-60-62-63-67(51)31-36-18-24-41(76-6)25-19-36)50(47)79(72,73)64(29-34-14-20-39(74-4)21-15-34)30-35-16-22-40(75-5)23-17-35/h7-27,37-38,61H,28-33H2,1-6H3,(H3,57,58,59)/t37-,38+,78?/m1/s1
• InChIKey: OAPDZAQKKDJUJV-JIUDJLMRSA-N
• XLogP: 7.22
• TPSA: 259.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.27
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate (CID 140900971) is tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)N[C@@H]3C[C@@H](CN4C(=O)c5ccccc5C4=O)N(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is OAPDZAQKKDJUJV-JIUDJLMRSA-N. The full InChI is InChI=1S/C56H57N11O10S2/c1-56(2,3)77-55(70)65-32-37(28-38(65)33-66-52(68)44-10-7-8-11-45(44)53(66)69)61-78(71)47-27-26-42(43-12-9-13-46-49(43)59-54(57)58-46)48(51-60-62-63-67(51)31-36-18-24-41(76-6)25-19-36)50(47)79(72,73)64(29-34-14-20-39(74-4)21-15-34)30-35-16-22-40(75-5)23-17-35/h7-27,37-38,61H,28-33H2,1-6H3,(H3,57,58,59)/t37-,38+,78?/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 1108.27 g/mol, XLogP of 7.22, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfinylamino]-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140900971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).