(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C51H71N15O13 — CID 58160606

IUPAC(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCc7cn(C[C@H]8O[C@@H](O[C@@H]9C(O)[C@H](N)CC(N)[C@@H]9O[C@@H]9OC(CN)[C@H](O)[C@H](O)C9N)[C@@H](O)C8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C51H71N15O13/c1-64-10-12-65(13-11-64)25-5-9-30-32(15-25)61-48(59-30)23-4-8-29-31(14-23)60-47(58-29)22-2-6-26(7-3-22)73-21-24-19-66(63-62-24)20-35-45(78-50-37(57)42(71)40(69)34(18-53)75-50)43(72)51(76-35)79-46-38(67)27(54)16-28(55)44(46)77-49-36(56)41(70)39(68)33(17-52)74-49/h2-9,14-15,19,27-28,33-46,49-51,67-72H,10-13,16-18,20-21,52-57H2,1H3,(H,58,60)(H,59,61)/t27-,28?,33?,34+,35-,36?,37?,38?,39+,40-,41-,42?,43+,44+,45?,46-,49+,50-,51+/m1/s1
InChIKeyVWOIMOJTUPEQDI-WUUKSIOLSA-N
MW1102.22 g/mol
LogP-4.18
Rot. Bonds16

About (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 58160606) has the molecular formula C51H71N15O13 and a molecular weight of 1102.22 g/mol. Its IUPAC name is (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID58160606
Molecular FormulaC51H71N15O13
Molecular Weight1102.22 g/mol
Exact Mass1101.54
IUPAC Name(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCc7cn(C[C@H]8O[C@@H](O[C@@H]9C(O)[C@H](N)CC(N)[C@@H]9O[C@@H]9OC(CN)[C@H](O)[C@H](O)C9N)[C@@H](O)C8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C51H71N15O13/c1-64-10-12-65(13-11-64)25-5-9-30-32(15-25)61-48(59-30)23-4-8-29-31(14-23)60-47(58-29)22-2-6-26(7-3-22)73-21-24-19-66(63-62-24)20-35-45(78-50-37(57)42(71)40(69)34(18-53)75-50)43(72)51(76-35)79-46-38(67)27(54)16-28(55)44(46)77-49-36(56)41(70)39(68)33(17-52)74-49/h2-9,14-15,19,27-28,33-46,49-51,67-72H,10-13,16-18,20-21,52-57H2,1H3,(H,58,60)(H,59,61)/t27-,28?,33?,34+,35-,36?,37?,38?,39+,40-,41-,42?,43+,44+,45?,46-,49+,50-,51+/m1/s1
InChIKeyVWOIMOJTUPEQDI-WUUKSIOLSA-N
XLogP-4.18
TPSA436.66 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.22
LogP ≤ 5-4.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Analyze (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The IUPAC name of (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 58160606) is (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.
What is the SMILES notation for (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The canonical SMILES for (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCc7cn(C[C@H]8O[C@@H](O[C@@H]9C(O)[C@H](N)CC(N)[C@@H]9O[C@@H]9OC(CN)[C@H](O)[C@H](O)C9N)[C@@H](O)C8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is VWOIMOJTUPEQDI-WUUKSIOLSA-N. The full InChI is InChI=1S/C51H71N15O13/c1-64-10-12-65(13-11-64)25-5-9-30-32(15-25)61-48(59-30)23-4-8-29-31(14-23)60-47(58-29)22-2-6-26(7-3-22)73-21-24-19-66(63-62-24)20-35-45(78-50-37(57)42(71)40(69)34(18-53)75-50)43(72)51(76-35)79-46-38(67)27(54)16-28(55)44(46)77-49-36(56)41(70)39(68)33(17-52)74-49/h2-9,14-15,19,27-28,33-46,49-51,67-72H,10-13,16-18,20-21,52-57H2,1H3,(H,58,60)(H,59,61)/t27-,28?,33?,34+,35-,36?,37?,38?,39+,40-,41-,42?,43+,44+,45?,46-,49+,50-,51+/m1/s1.
What are the key properties of (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
(3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1102.22 g/mol, XLogP of -4.18, 16 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 58160606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).