(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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C49H74N16O14 — CID 71592089

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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(COCc6cn(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/C49H74N16O14/c1-62-8-10-63(11-9-62)26-4-7-30-31(14-26)57-46(56-30)23-2-5-27(6-3-23)73-13-12-64-18-24(58-60-64)21-72-22-25-19-65(61-59-25)20-34-44(78-48-36(55)41(70)39(68)33(17-51)75-48)42(71)49(76-34)79-45-37(66)28(52)15-29(53)43(45)77-47-35(54)40(69)38(67)32(16-50)74-47/h2-7,14,18-19,28-29,32-45,47-49,66-71H,8-13,15-17,20-22,50-55H2,1H3,(H,56,57)/t28-,29+,32-,33+,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,47-,48-,49+/m1/s1
InChIKeyPZCGFAKIZUVLKR-JBQPYLRPSA-N
MW1111.23 g/mol
LogP-5.91
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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 71592089) has the molecular formula C49H74N16O14 and a molecular weight of 1111.23 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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID71592089
Molecular FormulaC49H74N16O14
Molecular Weight1111.23 g/mol
Exact Mass1110.56
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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(COCc6cn(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/C49H74N16O14/c1-62-8-10-63(11-9-62)26-4-7-30-31(14-26)57-46(56-30)23-2-5-27(6-3-23)73-13-12-64-18-24(58-60-64)21-72-22-25-19-65(61-59-25)20-34-44(78-48-36(55)41(70)39(68)33(17-51)75-48)42(71)49(76-34)79-45-37(66)28(52)15-29(53)43(45)77-47-35(54)40(69)38(67)32(16-50)74-47/h2-7,14,18-19,28-29,32-45,47-49,66-71H,8-13,15-17,20-22,50-55H2,1H3,(H,56,57)/t28-,29+,32-,33+,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,47-,48-,49+/m1/s1
InChIKeyPZCGFAKIZUVLKR-JBQPYLRPSA-N
XLogP-5.91
TPSA447.92 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.23
LogP ≤ 5-5.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 71592089) 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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(COCc6cn(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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is PZCGFAKIZUVLKR-JBQPYLRPSA-N. The full InChI is InChI=1S/C49H74N16O14/c1-62-8-10-63(11-9-62)26-4-7-30-31(14-26)57-46(56-30)23-2-5-27(6-3-23)73-13-12-64-18-24(58-60-64)21-72-22-25-19-65(61-59-25)20-34-44(78-48-36(55)41(70)39(68)33(17-51)75-48)42(71)49(76-34)79-45-37(66)28(52)15-29(53)43(45)77-47-35(54)40(69)38(67)32(16-50)74-47/h2-7,14,18-19,28-29,32-45,47-49,66-71H,8-13,15-17,20-22,50-55H2,1H3,(H,56,57)/t28-,29+,32-,33+,34-,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,47-,48-,49+/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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1111.23 g/mol, XLogP of -5.91, 20 rotatable bonds, 13 hydrogen bond donors, and 29 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-[[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 71592089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).