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

C50H76N16O13 — CID 71591977

IUPAC(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCc6cn(C[C@H]7O[C@@H](O[C@@H]8[C@@H](O)[C@H](N)C[C@H](N)[C@H]8O[C@H]8O[C@H](CN)[C@@H](O)[C@H](O)[C@H]8N)[C@H](O)[C@@H]7O[C@H]7O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]7N)nn6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C50H76N16O13/c1-63-11-13-64(14-12-63)27-7-10-31-32(17-27)58-47(57-31)24-5-8-28(9-6-24)73-16-15-65-21-25(59-61-65)3-2-4-26-22-66(62-60-26)23-35-45(78-49-37(56)42(71)40(69)34(20-52)75-49)43(72)50(76-35)79-46-38(67)29(53)18-30(54)44(46)77-48-36(55)41(70)39(68)33(19-51)74-48/h5-10,17,21-22,29-30,33-46,48-50,67-72H,2-4,11-16,18-20,23,51-56H2,1H3,(H,57,58)/t29-,30+,33-,34+,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50+/m1/s1
InChIKeyAFBYNZNLAJJZOW-FZXDHXQCSA-N
MW1109.26 g/mol
LogP-5.45
Rot. Bonds20

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

(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 71591977) has the molecular formula C50H76N16O13 and a molecular weight of 1109.26 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID71591977
Molecular FormulaC50H76N16O13
Molecular Weight1109.26 g/mol
Exact Mass1108.58
IUPAC Name(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCc6cn(C[C@H]7O[C@@H](O[C@@H]8[C@@H](O)[C@H](N)C[C@H](N)[C@H]8O[C@H]8O[C@H](CN)[C@@H](O)[C@H](O)[C@H]8N)[C@H](O)[C@@H]7O[C@H]7O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]7N)nn6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C50H76N16O13/c1-63-11-13-64(14-12-63)27-7-10-31-32(17-27)58-47(57-31)24-5-8-28(9-6-24)73-16-15-65-21-25(59-61-65)3-2-4-26-22-66(62-60-26)23-35-45(78-49-37(56)42(71)40(69)34(20-52)75-49)43(72)50(76-35)79-46-38(67)29(53)18-30(54)44(46)77-48-36(55)41(70)39(68)33(19-51)74-48/h5-10,17,21-22,29-30,33-46,48-50,67-72H,2-4,11-16,18-20,23,51-56H2,1H3,(H,57,58)/t29-,30+,33-,34+,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50+/m1/s1
InChIKeyAFBYNZNLAJJZOW-FZXDHXQCSA-N
XLogP-5.45
TPSA438.69 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.26
LogP ≤ 5-5.45
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]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 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 71591977) is (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCc6cn(C[C@H]7O[C@@H](O[C@@H]8[C@@H](O)[C@H](N)C[C@H](N)[C@H]8O[C@H]8O[C@H](CN)[C@@H](O)[C@H](O)[C@H]8N)[C@H](O)[C@@H]7O[C@H]7O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]7N)nn6)nn5)cc4)[nH]c3c2)CC1.
What is the InChIKey of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is AFBYNZNLAJJZOW-FZXDHXQCSA-N. The full InChI is InChI=1S/C50H76N16O13/c1-63-11-13-64(14-12-63)27-7-10-31-32(17-27)58-47(57-31)24-5-8-28(9-6-24)73-16-15-65-21-25(59-61-65)3-2-4-26-22-66(62-60-26)23-35-45(78-49-37(56)42(71)40(69)34(20-52)75-49)43(72)50(76-35)79-46-38(67)29(53)18-30(54)44(46)77-48-36(55)41(70)39(68)33(19-51)74-48/h5-10,17,21-22,29-30,33-46,48-50,67-72H,2-4,11-16,18-20,23,51-56H2,1H3,(H,57,58)/t29-,30+,33-,34+,35-,36-,37-,38+,39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1109.26 g/mol, XLogP of -5.45, 20 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[3-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]propyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 71591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).