(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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C62H97N19O13 — CID 71592132

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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCCCCCCn6cc(CCCCc7cn(C[C@H]8O[C@@H](O[C@@H]9[C@@H](O)[C@H](N)C[C@H](N)[C@H]9O[C@H]9O[C@H](CN)[C@@H](O)[C@H](O)[C@H]9N)[C@H](O)[C@@H]8O[C@H]8O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]8N)nn7)nn6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C62H97N19O13/c1-77-22-24-78(25-23-77)39-16-19-43-44(26-39)70-59(69-43)35-14-17-40(18-15-35)88-34-38-32-80(75-73-38)21-11-7-5-3-2-4-6-10-20-79-30-36(71-74-79)12-8-9-13-37-31-81(76-72-37)33-47-57(93-61-49(68)54(86)52(84)46(29-64)90-61)55(87)62(91-47)94-58-50(82)41(65)27-42(66)56(58)92-60-48(67)53(85)51(83)45(28-63)89-60/h14-19,26,30-32,41-42,45-58,60-62,82-87H,2-13,20-25,27-29,33-34,63-68H2,1H3,(H,69,70)/t41-,42+,45-,46+,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,60-,61-,62+/m1/s1
InChIKeyDRYTZBAKJDVZEI-XAICRGCBSA-N
MW1316.58 g/mol
LogP-2.15
Rot. Bonds31

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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 71592132) has the molecular formula C62H97N19O13 and a molecular weight of 1316.58 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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID71592132
Molecular FormulaC62H97N19O13
Molecular Weight1316.58 g/mol
Exact Mass1315.75
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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCCCCCCn6cc(CCCCc7cn(C[C@H]8O[C@@H](O[C@@H]9[C@@H](O)[C@H](N)C[C@H](N)[C@H]9O[C@H]9O[C@H](CN)[C@@H](O)[C@H](O)[C@H]9N)[C@H](O)[C@@H]8O[C@H]8O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]8N)nn7)nn6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C62H97N19O13/c1-77-22-24-78(25-23-77)39-16-19-43-44(26-39)70-59(69-43)35-14-17-40(18-15-35)88-34-38-32-80(75-73-38)21-11-7-5-3-2-4-6-10-20-79-30-36(71-74-79)12-8-9-13-37-31-81(76-72-37)33-47-57(93-61-49(68)54(86)52(84)46(29-64)90-61)55(87)62(91-47)94-58-50(82)41(65)27-42(66)56(58)92-60-48(67)53(85)51(83)45(28-63)89-60/h14-19,26,30-32,41-42,45-58,60-62,82-87H,2-13,20-25,27-29,33-34,63-68H2,1H3,(H,69,70)/t41-,42+,45-,46+,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,60-,61-,62+/m1/s1
InChIKeyDRYTZBAKJDVZEI-XAICRGCBSA-N
XLogP-2.15
TPSA469.40 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.58
LogP ≤ 5-2.15
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 71592132) 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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCCCCCCn6cc(CCCCc7cn(C[C@H]8O[C@@H](O[C@@H]9[C@@H](O)[C@H](N)C[C@H](N)[C@H]9O[C@H]9O[C@H](CN)[C@@H](O)[C@H](O)[C@H]9N)[C@H](O)[C@@H]8O[C@H]8O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]8N)nn7)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-[4-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is DRYTZBAKJDVZEI-XAICRGCBSA-N. The full InChI is InChI=1S/C62H97N19O13/c1-77-22-24-78(25-23-77)39-16-19-43-44(26-39)70-59(69-43)35-14-17-40(18-15-35)88-34-38-32-80(75-73-38)21-11-7-5-3-2-4-6-10-20-79-30-36(71-74-79)12-8-9-13-37-31-81(76-72-37)33-47-57(93-61-49(68)54(86)52(84)46(29-64)90-61)55(87)62(91-47)94-58-50(82)41(65)27-42(66)56(58)92-60-48(67)53(85)51(83)45(28-63)89-60/h14-19,26,30-32,41-42,45-58,60-62,82-87H,2-13,20-25,27-29,33-34,63-68H2,1H3,(H,69,70)/t41-,42+,45-,46+,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,57-,58-,60-,61-,62+/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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1316.58 g/mol, XLogP of -2.15, 31 rotatable bonds, 13 hydrogen bond donors, and 31 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-[1-[10-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]decyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 71592132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).