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

C44H67N13O13 — CID 71592233

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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCc5cn(C[C@H]6O[C@@H](O[C@@H]7[C@@H](O)[C@H](N)C[C@H](N)[C@H]7O[C@H]7O[C@H](CN)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@@H]6O[C@H]6O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]6N)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C44H67N13O13/c1-55-8-10-56(11-9-55)21-4-7-25-26(12-21)52-41(51-25)19-2-5-22(6-3-19)64-18-20-16-57(54-53-20)17-29-39(69-43-31(50)36(62)34(60)28(15-46)66-43)37(63)44(67-29)70-40-32(58)23(47)13-24(48)38(40)68-42-30(49)35(61)33(59)27(14-45)65-42/h2-7,12,16,23-24,27-40,42-44,58-63H,8-11,13-15,17-18,45-50H2,1H3,(H,51,52)/t23-,24+,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-,44+/m1/s1
InChIKeyKOJVIBRTYPXBJK-UOBXGQBESA-N
MW986.10 g/mol
LogP-5.72
Rot. Bonds15

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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 71592233) has the molecular formula C44H67N13O13 and a molecular weight of 986.10 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-[[4-[6-(4-methylpiperazin-1-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(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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID71592233
Molecular FormulaC44H67N13O13
Molecular Weight986.10 g/mol
Exact Mass985.50
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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCc5cn(C[C@H]6O[C@@H](O[C@@H]7[C@@H](O)[C@H](N)C[C@H](N)[C@H]7O[C@H]7O[C@H](CN)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@@H]6O[C@H]6O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]6N)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C44H67N13O13/c1-55-8-10-56(11-9-55)21-4-7-25-26(12-21)52-41(51-25)19-2-5-22(6-3-19)64-18-20-16-57(54-53-20)17-29-39(69-43-31(50)36(62)34(60)28(15-46)66-43)37(63)44(67-29)70-40-32(58)23(47)13-24(48)38(40)68-42-30(49)35(61)33(59)27(14-45)65-42/h2-7,12,16,23-24,27-40,42-44,58-63H,8-11,13-15,17-18,45-50H2,1H3,(H,51,52)/t23-,24+,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-,44+/m1/s1
InChIKeyKOJVIBRTYPXBJK-UOBXGQBESA-N
XLogP-5.72
TPSA407.98 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.10
LogP ≤ 5-5.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

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-[[4-[6-(4-methylpiperazin-1-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 (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-[[4-[6-(4-methylpiperazin-1-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 (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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 71592233) 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-[[4-[6-(4-methylpiperazin-1-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 (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-[[4-[6-(4-methylpiperazin-1-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 (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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(C[C@H]6O[C@@H](O[C@@H]7[C@@H](O)[C@H](N)C[C@H](N)[C@H]7O[C@H]7O[C@H](CN)[C@@H](O)[C@H](O)[C@H]7N)[C@H](O)[C@@H]6O[C@H]6O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]6N)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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is KOJVIBRTYPXBJK-UOBXGQBESA-N. The full InChI is InChI=1S/C44H67N13O13/c1-55-8-10-56(11-9-55)21-4-7-25-26(12-21)52-41(51-25)19-2-5-22(6-3-19)64-18-20-16-57(54-53-20)17-29-39(69-43-31(50)36(62)34(60)28(15-46)66-43)37(63)44(67-29)70-40-32(58)23(47)13-24(48)38(40)68-42-30(49)35(61)33(59)27(14-45)65-42/h2-7,12,16,23-24,27-40,42-44,58-63H,8-11,13-15,17-18,45-50H2,1H3,(H,51,52)/t23-,24+,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-,42-,43-,44+/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-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]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-[[4-[6-(4-methylpiperazin-1-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 986.10 g/mol, XLogP of -5.72, 15 rotatable bonds, 13 hydrogen bond donors, and 25 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-[[4-[6-(4-methylpiperazin-1-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 71592233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).