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

C53H82N16O13 — CID 58160586

About (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 58160586) has the molecular formula C53H82N16O13 and a molecular weight of 1151.34 g/mol. Its IUPAC name is (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 58160586
• Molecular Formula: C53H82N16O13
• Molecular Weight: 1151.34 g/mol
• Exact Mass: 1150.62
• IUPAC Name: (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCCCCc6cn(C[C@H]7OC(O[C@@H]8C(O)[C@H](N)CC(N)[C@@H]8O[C@@H]8OC(CN)[C@H](O)[C@H](O)C8N)[C@@H](O)[C@H]7O[C@H]7O[C@@H](CN)[C@@H](O)C(O)C7N)nn6)nn5)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C53H82N16O13/c1-66-14-16-67(17-15-66)30-10-13-34-35(20-30)61-50(60-34)27-8-11-31(12-9-27)76-19-18-68-24-28(62-64-68)6-4-2-3-5-7-29-25-69(65-63-29)26-38-48(81-52-40(59)45(74)43(72)37(23-55)78-52)46(75)53(79-38)82-49-41(70)32(56)21-33(57)47(49)80-51-39(58)44(73)42(71)36(22-54)77-51/h8-13,20,24-25,32-33,36-49,51-53,70-75H,2-7,14-19,21-23,26,54-59H2,1H3,(H,60,61)/t32-,33?,36?,37+,38-,39?,40?,41?,42+,43-,44-,45?,46+,47+,48+,49-,51+,52-,53?/m1/s1
• InChIKey: PYCZXKDTSLVXTK-FIABXPJVSA-N
• XLogP: -4.28
• TPSA: 438.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.34
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 58160586) is (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCCCCc6cn(C[C@H]7OC(O[C@@H]8C(O)[C@H](N)CC(N)[C@@H]8O[C@@H]8OC(CN)[C@H](O)[C@H](O)C8N)[C@@H](O)[C@H]7O[C@H]7O[C@@H](CN)[C@@H](O)C(O)C7N)nn6)nn5)cc4)[nH]c3c2)CC1.

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

The InChIKey is PYCZXKDTSLVXTK-FIABXPJVSA-N. The full InChI is InChI=1S/C53H82N16O13/c1-66-14-16-67(17-15-66)30-10-13-34-35(20-30)61-50(60-34)27-8-11-31(12-9-27)76-19-18-68-24-28(62-64-68)6-4-2-3-5-7-29-25-69(65-63-29)26-38-48(81-52-40(59)45(74)43(72)37(23-55)78-52)46(75)53(79-38)82-49-41(70)32(56)21-33(57)47(49)80-51-39(58)44(73)42(71)36(22-54)77-51/h8-13,20,24-25,32-33,36-49,51-53,70-75H,2-7,14-19,21-23,26,54-59H2,1H3,(H,60,61)/t32-,33?,36?,37+,38-,39?,40?,41?,42+,43-,44-,45?,46+,47+,48+,49-,51+,52-,53?/m1/s1.

What are the key properties of (3R,4R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1151.34 g/mol, XLogP of -4.28, 23 rotatable bonds, 13 hydrogen bond donors, and 28 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-[(3S,4R,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[6-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]hexyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 58160586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).