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

C58H89N19O13 — CID 122691419

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

(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 122691419) has the molecular formula C58H89N19O13 and a molecular weight of 1260.47 g/mol. Its IUPAC name is (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 122691419
• Molecular Formula: C58H89N19O13
• Molecular Weight: 1260.47 g/mol
• Exact Mass: 1259.69
• IUPAC Name: (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCCn6cc(CCCCc7cn(C[C@H]8OC(O[C@@H]9C(O)[C@H](N)CC(N)[C@H]9O[C@H]9OC(CN)[C@@H](O)[C@H](O)C9N)[C@@H](O)[C@H]8OC8O[C@@H](CN)C(O)C(O)C8N)nn7)nn6)nn5)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C58H89N19O13/c1-73-18-20-74(21-19-73)35-12-15-39-40(22-35)66-55(65-39)31-10-13-36(14-11-31)84-30-34-28-76(71-69-34)17-7-3-2-6-16-75-26-32(67-70-75)8-4-5-9-33-27-77(72-68-33)29-43-53(89-57-45(64)50(82)48(80)42(25-60)86-57)51(83)58(87-43)90-54-46(78)37(61)23-38(62)52(54)88-56-44(63)49(81)47(79)41(24-59)85-56/h10-15,22,26-28,37-38,41-54,56-58,78-83H,2-9,16-21,23-25,29-30,59-64H2,1H3,(H,65,66)/t37-,38?,41?,42+,43-,44?,45?,46?,47-,48?,49-,50?,51+,52-,53+,54-,56-,57?,58?/m1/s1
• InChIKey: BXPLQKUWDFUFRK-ICZDXTPMSA-N
• XLogP: -3.71
• TPSA: 469.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.47
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 122691419) is (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

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

The canonical SMILES for (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCCn6cc(CCCCc7cn(C[C@H]8OC(O[C@@H]9C(O)[C@H](N)CC(N)[C@H]9O[C@H]9OC(CN)[C@@H](O)[C@H](O)C9N)[C@@H](O)[C@H]8OC8O[C@@H](CN)C(O)C(O)C8N)nn7)nn6)nn5)cc4)[nH]c3c2)CC1.

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

The InChIKey is BXPLQKUWDFUFRK-ICZDXTPMSA-N. The full InChI is InChI=1S/C58H89N19O13/c1-73-18-20-74(21-19-73)35-12-15-39-40(22-35)66-55(65-39)31-10-13-36(14-11-31)84-30-34-28-76(71-69-34)17-7-3-2-6-16-75-26-32(67-70-75)8-4-5-9-33-27-77(72-68-33)29-43-53(89-57-45(64)50(82)48(80)42(25-60)86-57)51(83)58(87-43)90-54-46(78)37(61)23-38(62)52(54)88-56-44(63)49(81)47(79)41(24-59)85-56/h10-15,22,26-28,37-38,41-54,56-58,78-83H,2-9,16-21,23-25,29-30,59-64H2,1H3,(H,65,66)/t37-,38?,41?,42+,43-,44?,45?,46?,47-,48?,49-,50?,51+,52-,53+,54-,56-,57?,58?/m1/s1.

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

(3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1260.47 g/mol, XLogP of -3.71, 27 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(3S,4R,5R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[6-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]hexyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 122691419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).