bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

C124H183IN30O32S8Si2 — CID 158964030

About bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate

bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (PubChem CID 158964030) has the molecular formula C124H183IN30O32S8Si2 and a molecular weight of 3045.62 g/mol. Its IUPAC name is bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
• PubChem CID: 158964030
• Molecular Formula: C124H183IN30O32S8Si2
• Molecular Weight: 3045.62 g/mol
• Exact Mass: 3043.00
• IUPAC Name: bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
• SMILES: CC[C@H]1CCN(c2ccc(S(=O)(=O)NC[C@@H](CNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2C2=NCN=N2)C[C@H]1O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](CNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@H](O)C2)c(C2=NCN=N2)c1S(N)(=O)=O.NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@H](O)C2)c(C2=NCN=N2)c1S(N)(=O)=O
• InChI: InChI=1S/C45H60IN7O10S2Si.C45H67N7O10S2Si.2C17H28N8O6S2/c1-44(2,3)62-43(54)47-26-37(63-66(10,11)45(4,5)6)27-48-64(55,56)39-25-24-38(46)40(42-49-51-53(50-42)30-33-16-22-36(61-9)23-17-33)41(39)65(57,58)52(28-31-12-18-34(59-7)19-13-31)29-32-14-20-35(60-8)21-15-32;1-12-33-23-24-51(29-38(33)53)37-21-22-39(63(55,56)49-26-36(62-65(10,11)45(5,6)7)25-46-43(54)61-44(2,3)4)41(40(37)42-47-30-48-50-42)64(57,58)52(27-31-13-17-34(59-8)18-14-31)28-32-15-19-35(60-9)20-16-32;2*18-5-10-3-4-25(8-13(10)27)12-1-2-14(33(30,31)23-7-11(26)6-19)16(32(20,28)29)15(12)17-21-9-22-24-17/h12-25,37,48H,26-30H2,1-11H3,(H,47,54);13-22,33,36,38,49,53H,12,23-30H2,1-11H3,(H,46,54);2*1-2,10-11,13,23,26-27H,3-9,18-19H2,(H2,20,28,29)/t37-;33-,36+,38+;2*10-,11-,13-/m1011/s1
• InChIKey: JMYXISUPQBPKGA-DODMWCNTSA-N
• XLogP: 9.15
• TPSA: 890.82 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 52
• Rotatable Bonds: 57
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3045.62
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

The IUPAC name of bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate (CID 158964030) is bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate.

What is the SMILES notation for bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

The canonical SMILES for bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is CC[C@H]1CCN(c2ccc(S(=O)(=O)NC[C@@H](CNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)c2C2=NCN=N2)C[C@H]1O.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](CNC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@H](O)C2)c(C2=NCN=N2)c1S(N)(=O)=O.NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@H](O)C2)c(C2=NCN=N2)c1S(N)(=O)=O.

What is the InChIKey of bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

The InChIKey is JMYXISUPQBPKGA-DODMWCNTSA-N. The full InChI is InChI=1S/C45H60IN7O10S2Si.C45H67N7O10S2Si.2C17H28N8O6S2/c1-44(2,3)62-43(54)47-26-37(63-66(10,11)45(4,5)6)27-48-64(55,56)39-25-24-38(46)40(42-49-51-53(50-42)30-33-16-22-36(61-9)23-17-33)41(39)65(57,58)52(28-31-12-18-34(59-7)19-13-31)29-32-14-20-35(60-8)21-15-32;1-12-33-23-24-51(29-38(33)53)37-21-22-39(63(55,56)49-26-36(62-65(10,11)45(5,6)7)25-46-43(54)61-44(2,3)4)41(40(37)42-47-30-48-50-42)64(57,58)52(27-31-13-17-34(59-8)18-14-31)28-32-15-19-35(60-9)20-16-32;2*18-5-10-3-4-25(8-13(10)27)12-1-2-14(33(30,31)23-7-11(26)6-19)16(32(20,28)29)15(12)17-21-9-22-24-17/h12-25,37,48H,26-30H2,1-11H3,(H,47,54);13-22,33,36,38,49,53H,12,23-30H2,1-11H3,(H,46,54);2*1-2,10-11,13,23,26-27H,3-9,18-19H2,(H2,20,28,29)/t37-;33-,36+,38+;2*10-,11-,13-/m1011/s1.

What are the key properties of bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate?

bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate has a molecular weight of 3045.62 g/mol, XLogP of 9.15, 57 rotatable bonds, 17 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[(3S,4R)-4-(aminomethyl)-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide);tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[(3S,4S)-4-ethyl-3-hydroxypiperidin-1-yl]-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate;tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate is sourced from PubChem (CID 158964030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).