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

C46H51N9O10S2 — CID 140880882

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

tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate (PubChem CID 140880882) has the molecular formula C46H51N9O10S2 and a molecular weight of 954.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate
• PubChem CID: 140880882
• Molecular Formula: C46H51N9O10S2
• Molecular Weight: 954.10 g/mol
• Exact Mass: 953.32
• IUPAC Name: tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C[C@H](CO)NC(=O)OC(C)(C)C)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H51N9O10S2/c1-46(2,3)65-45(57)48-32(27-56)28-66(58,59)39-23-22-36(37-8-7-9-38-41(37)50-44(47)49-38)40(43-51-53-55(52-43)26-31-14-20-35(64-6)21-15-31)42(39)67(60,61)54(24-29-10-16-33(62-4)17-11-29)25-30-12-18-34(63-5)19-13-30/h7-23,32,56H,24-28H2,1-6H3,(H,48,57)(H3,47,49,50)/t32-/m0/s1
• InChIKey: KYAVZYDKGYMSII-YTTGMZPUSA-N
• XLogP: 5.59
• TPSA: 256.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.10
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate (CID 140880882) is tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate.

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

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

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

The InChIKey is KYAVZYDKGYMSII-YTTGMZPUSA-N. The full InChI is InChI=1S/C46H51N9O10S2/c1-46(2,3)65-45(57)48-32(27-56)28-66(58,59)39-23-22-36(37-8-7-9-38-41(37)50-44(47)49-38)40(43-51-53-55(52-43)26-31-14-20-35(64-6)21-15-31)42(39)67(60,61)54(24-29-10-16-33(62-4)17-11-29)25-30-12-18-34(63-5)19-13-30/h7-23,32,56H,24-28H2,1-6H3,(H,48,57)(H3,47,49,50)/t32-/m0/s1.

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

tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate has a molecular weight of 954.10 g/mol, XLogP of 5.59, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[4-(2-amino-1H-benzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 140880882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).