[(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid

C46H52N10O10S2 — CID 138610753

About [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid (PubChem CID 138610753) has the molecular formula C46H52N10O10S2 and a molecular weight of 969.12 g/mol. Its IUPAC name is [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 138610753
• Molecular Formula: C46H52N10O10S2
• Molecular Weight: 969.12 g/mol
• Exact Mass: 968.33
• IUPAC Name: [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](CO)N(C(=O)O)C(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H52N10O10S2/c1-46(2,3)56(45(58)59)32(28-57)24-48-67(60,61)39-23-22-36(37-8-7-9-38-41(37)50-44(47)49-38)40(43-51-53-55(52-43)27-31-14-20-35(66-6)21-15-31)42(39)68(62,63)54(25-29-10-16-33(64-4)17-11-29)26-30-12-18-34(65-5)19-13-30/h7-23,32,48,57H,24-28H2,1-6H3,(H,58,59)(H3,47,49,50)/t32-/m0/s1
• InChIKey: FQOHSCSSVBWMLE-YTTGMZPUSA-N
• XLogP: 5.35
• TPSA: 270.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.12
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid (CID 138610753) is [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](CO)N(C(=O)O)C(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid?

The InChIKey is FQOHSCSSVBWMLE-YTTGMZPUSA-N. The full InChI is InChI=1S/C46H52N10O10S2/c1-46(2,3)56(45(58)59)32(28-57)24-48-67(60,61)39-23-22-36(37-8-7-9-38-41(37)50-44(47)49-38)40(43-51-53-55(52-43)27-31-14-20-35(66-6)21-15-31)42(39)68(62,63)54(25-29-10-16-33(64-4)17-11-29)26-30-12-18-34(65-5)19-13-30/h7-23,32,48,57H,24-28H2,1-6H3,(H,58,59)(H3,47,49,50)/t32-/m0/s1.

What are the key properties of [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid?

[(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 969.12 g/mol, XLogP of 5.35, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 138610753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).