tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate

C46H51N11O10S2 — CID 140900887

About tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 140900887) has the molecular formula C46H51N11O10S2 and a molecular weight of 982.11 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 140900887
• Molecular Formula: C46H51N11O10S2
• Molecular Weight: 982.11 g/mol
• Exact Mass: 981.33
• IUPAC Name: tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(N)=O)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H51N11O10S2/c1-46(2,3)67-45(59)51-37(42(47)58)24-49-68(60,61)38-23-22-34(35-8-7-9-36-40(35)52-44(48)50-36)39(43-53-55-57(54-43)27-30-14-20-33(66-6)21-15-30)41(38)69(62,63)56(25-28-10-16-31(64-4)17-11-28)26-29-12-18-32(65-5)19-13-29/h7-23,37,49H,24-27H2,1-6H3,(H2,47,58)(H,51,59)(H3,48,50,52)/t37-/m1/s1
• InChIKey: IWDUQVCQSPTLAJ-DIPNUNPCSA-N
• XLogP: 4.59
• TPSA: 290.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.11
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate (CID 140900887) is tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?

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

What is the InChIKey of tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IWDUQVCQSPTLAJ-DIPNUNPCSA-N. The full InChI is InChI=1S/C46H51N11O10S2/c1-46(2,3)67-45(59)51-37(42(47)58)24-49-68(60,61)38-23-22-34(35-8-7-9-36-40(35)52-44(48)50-36)39(43-53-55-57(54-43)27-30-14-20-33(66-6)21-15-30)41(38)69(62,63)56(25-28-10-16-31(64-4)17-11-28)26-29-12-18-32(65-5)19-13-29/h7-23,37,49H,24-27H2,1-6H3,(H2,47,58)(H,51,59)(H3,48,50,52)/t37-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 982.11 g/mol, XLogP of 4.59, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-amino-3-[[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140900887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).