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

C54H77N15O13 — CID 88975165

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

(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 88975165) has the molecular formula C54H77N15O13 and a molecular weight of 1144.30 g/mol. Its IUPAC name is (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 88975165
• Molecular Formula: C54H77N15O13
• Molecular Weight: 1144.30 g/mol
• Exact Mass: 1143.58
• IUPAC Name: (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCc7cn(C[C@H]8O[C@@H](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)C8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1
• InChI: InChI=1S/C54H77N15O13/c1-67-13-15-68(16-14-67)28-8-12-33-35(19-28)64-51(62-33)26-7-11-32-34(18-26)63-50(61-32)25-5-9-29(10-6-25)76-17-3-2-4-27-23-69(66-65-27)24-38-48(81-53-40(60)45(74)43(72)37(22-56)78-53)46(75)54(79-38)82-49-41(70)30(57)20-31(58)47(49)80-52-39(59)44(73)42(71)36(21-55)77-52/h5-12,18-19,23,30-31,36-49,52-54,70-75H,2-4,13-17,20-22,24,55-60H2,1H3,(H,61,63)(H,62,64)/t30-,31?,36?,37+,38-,39?,40?,41?,42-,43-,44-,45?,46+,47-,48?,49-,52+,53-,54+/m1/s1
• InChIKey: CJFZUWGPEZVEPV-FPUPDEEESA-N
• XLogP: -3.36
• TPSA: 436.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.30
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 88975165) is (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

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

The canonical SMILES for (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCc7cn(C[C@H]8O[C@@H](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)C8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1.

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

The InChIKey is CJFZUWGPEZVEPV-FPUPDEEESA-N. The full InChI is InChI=1S/C54H77N15O13/c1-67-13-15-68(16-14-67)28-8-12-33-35(19-28)64-51(62-33)26-7-11-32-34(18-26)63-50(61-32)25-5-9-29(10-6-25)76-17-3-2-4-27-23-69(66-65-27)24-38-48(81-53-40(60)45(74)43(72)37(22-56)78-53)46(75)54(79-38)82-49-41(70)30(57)20-31(58)47(49)80-52-39(59)44(73)42(71)36(21-55)77-52/h5-12,18-19,23,30-31,36-49,52-54,70-75H,2-4,13-17,20-22,24,55-60H2,1H3,(H,61,63)(H,62,64)/t30-,31?,36?,37+,38-,39?,40?,41?,42-,43-,44-,45?,46+,47-,48?,49-,52+,53-,54+/m1/s1.

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

(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1144.30 g/mol, XLogP of -3.36, 19 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,2R,4R)-4,6-diamino-2-[(2S,3S,5R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 88975165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).