[(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate

C46H52N10O10S2 — CID 135311322

IUPAC[(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]([C@@H](O)COC(N)=O)C(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C46H52N10O10S2/c1-46(2,3)42(37(57)27-66-45(48)58)53-67(59,60)38-23-22-34(35-8-7-9-36-40(35)50-44(47)49-36)39(43-51-54-56(52-43)26-30-14-20-33(65-6)21-15-30)41(38)68(61,62)55(24-28-10-16-31(63-4)17-11-28)25-29-12-18-32(64-5)19-13-29/h7-23,37,42,53,57H,24-27H2,1-6H3,(H2,48,58)(H3,47,49,50)/t37-,42-/m0/s1
InChIKeyONCYQSSPIBMWHO-VPHSWYRMSA-N
MW969.12 g/mol
LogP5.08
Rot. Bonds19

About [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate

[(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate (PubChem CID 135311322) has the molecular formula C46H52N10O10S2 and a molecular weight of 969.12 g/mol. Its IUPAC name is [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate.

Molecular Properties

Compound Name[(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate
PubChem CID135311322
Molecular FormulaC46H52N10O10S2
Molecular Weight969.12 g/mol
Exact Mass968.33
IUPAC Name[(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]([C@@H](O)COC(N)=O)C(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C46H52N10O10S2/c1-46(2,3)42(37(57)27-66-45(48)58)53-67(59,60)38-23-22-34(35-8-7-9-36-40(35)50-44(47)49-36)39(43-51-54-56(52-43)26-30-14-20-33(65-6)21-15-30)41(38)68(61,62)55(24-28-10-16-31(63-4)17-11-28)25-29-12-18-32(64-5)19-13-29/h7-23,37,42,53,57H,24-27H2,1-6H3,(H2,48,58)(H3,47,49,50)/t37-,42-/m0/s1
InChIKeyONCYQSSPIBMWHO-VPHSWYRMSA-N
XLogP5.08
TPSA282.09 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.12
LogP ≤ 55.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate?
The IUPAC name of [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate (CID 135311322) is [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate.
What is the SMILES notation for [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate?
The canonical SMILES for [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H]([C@@H](O)COC(N)=O)C(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate?
The InChIKey is ONCYQSSPIBMWHO-VPHSWYRMSA-N. The full InChI is InChI=1S/C46H52N10O10S2/c1-46(2,3)42(37(57)27-66-45(48)58)53-67(59,60)38-23-22-34(35-8-7-9-36-40(35)50-44(47)49-36)39(43-51-54-56(52-43)26-30-14-20-33(65-6)21-15-30)41(38)68(61,62)55(24-28-10-16-31(63-4)17-11-28)25-29-12-18-32(64-5)19-13-29/h7-23,37,42,53,57H,24-27H2,1-6H3,(H2,48,58)(H3,47,49,50)/t37-,42-/m0/s1.
What are the key properties of [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate?
[(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate has a molecular weight of 969.12 g/mol, XLogP of 5.08, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxy-4,4-dimethylpentyl] carbamate is sourced from PubChem (CID 135311322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).