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

C55H79N15O12 — CID 122691414

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

(2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol (PubChem CID 122691414) has the molecular formula C55H79N15O12 and a molecular weight of 1142.33 g/mol. Its IUPAC name is (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol
• PubChem CID: 122691414
• Molecular Formula: C55H79N15O12
• Molecular Weight: 1142.33 g/mol
• Exact Mass: 1141.60
• IUPAC Name: (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol
• SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCc7cn(C[C@H]8O[C@@H](O[C@H]9C(O[C@@H]%10OC(CN)[C@@H](O)[C@H](O)C%10N)C(N)C[C@@H](N)C9O)[C@@H](O)C8C[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1
• InChI: InChI=1S/C55H79N15O12/c1-68-13-15-69(16-14-68)29-8-12-35-37(19-29)65-53(63-35)27-7-11-34-36(18-27)64-52(62-34)26-5-9-30(10-6-26)77-17-3-2-4-28-24-70(67-66-28)25-41-31(20-38-42(60)48(75)46(73)39(22-56)78-38)44(71)55(80-41)82-51-45(72)32(58)21-33(59)50(51)81-54-43(61)49(76)47(74)40(23-57)79-54/h5-12,18-19,24,31-33,38-51,54-55,71-76H,2-4,13-17,20-23,25,56-61H2,1H3,(H,62,64)(H,63,65)/t31?,32-,33?,38-,39+,40?,41-,42?,43?,44+,45?,46-,47-,48?,49-,50?,51-,54+,55+/m1/s1
• InChIKey: UNFSUUWZVMXFFG-HMUZMEDUSA-N
• XLogP: -2.69
• TPSA: 427.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.33
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol (CID 122691414) is (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol.

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

The canonical SMILES for (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCc7cn(C[C@H]8O[C@@H](O[C@H]9C(O[C@@H]%10OC(CN)[C@@H](O)[C@H](O)C%10N)C(N)C[C@@H](N)C9O)[C@@H](O)C8C[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)[nH]c5c4)[nH]c3c2)CC1.

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

The InChIKey is UNFSUUWZVMXFFG-HMUZMEDUSA-N. The full InChI is InChI=1S/C55H79N15O12/c1-68-13-15-69(16-14-68)29-8-12-35-37(19-29)65-53(63-35)27-7-11-34-36(18-27)64-52(62-34)26-5-9-30(10-6-26)77-17-3-2-4-28-24-70(67-66-28)25-41-31(20-38-42(60)48(75)46(73)39(22-56)78-38)44(71)55(80-41)82-51-45(72)32(58)21-33(59)50(51)81-54-43(61)49(76)47(74)40(23-57)79-54/h5-12,18-19,24,31-33,38-51,54-55,71-76H,2-4,13-17,20-23,25,56-61H2,1H3,(H,62,64)(H,63,65)/t31?,32-,33?,38-,39+,40?,41-,42?,43?,44+,45?,46-,47-,48?,49-,50?,51-,54+,55+/m1/s1.

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

(2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol has a molecular weight of 1142.33 g/mol, XLogP of -2.69, 19 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6R)-5-amino-2-(aminomethyl)-6-[[(2S,4S,5S)-5-[(1R,5R)-3,5-diamino-2-[(2S,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-[[4-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-1-yl]methyl]oxolan-3-yl]methyl]oxane-3,4-diol is sourced from PubChem (CID 122691414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).