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

C57H87N19O13 — CID 122540869

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

(4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 122540869) has the molecular formula C57H87N19O13 and a molecular weight of 1246.44 g/mol. Its IUPAC name is (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 122540869
• Molecular Formula: C57H87N19O13
• Molecular Weight: 1246.44 g/mol
• Exact Mass: 1245.67
• IUPAC Name: (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCn6cc(CCCCc7cn(CC8OC(O[C@@H]9[C@H](O)C(N)CC(N)[C@H]9OC9OC(CN)C(O)[C@@H](O)[C@@H]9N)[C@@H](O)[C@H]8OC8O[C@@H](CN)C(O)C(O)C8N)nn7)nn6)nn5)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C57H87N19O13/c1-72-17-19-73(20-18-72)34-11-14-38-39(21-34)65-54(64-38)30-9-12-35(13-10-30)83-29-33-27-75(70-68-33)16-6-2-5-15-74-25-31(66-69-74)7-3-4-8-32-26-76(71-67-32)28-42-52(88-56-44(63)49(81)47(79)41(24-59)85-56)50(82)57(86-42)89-53-45(77)36(60)22-37(61)51(53)87-55-43(62)48(80)46(78)40(23-58)84-55/h9-14,21,25-27,36-37,40-53,55-57,77-82H,2-8,15-20,22-24,28-29,58-63H2,1H3,(H,64,65)/t36?,37?,40?,41-,42?,43-,44?,45+,46?,47?,48-,49?,50-,51+,52-,53+,55?,56?,57?/m0/s1
• InChIKey: SBVWODVSOUPIAB-CMAYVRIOSA-N
• XLogP: -4.10
• TPSA: 469.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.44
LogP ≤ 5	-4.10
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 (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The IUPAC name of (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 122540869) is (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol.

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

The canonical SMILES for (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCc5cn(CCCCCn6cc(CCCCc7cn(CC8OC(O[C@@H]9[C@H](O)C(N)CC(N)[C@H]9OC9OC(CN)C(O)[C@@H](O)[C@@H]9N)[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 (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is SBVWODVSOUPIAB-CMAYVRIOSA-N. The full InChI is InChI=1S/C57H87N19O13/c1-72-17-19-73(20-18-72)34-11-14-38-39(21-34)65-54(64-38)30-9-12-35(13-10-30)83-29-33-27-75(70-68-33)16-6-2-5-15-74-25-31(66-69-74)7-3-4-8-32-26-76(71-67-32)28-42-52(88-56-44(63)49(81)47(79)41(24-59)85-56)50(82)57(86-42)89-53-45(77)36(60)22-37(61)51(53)87-55-43(62)48(80)46(78)40(23-58)84-55/h9-14,21,25-27,36-37,40-53,55-57,77-82H,2-8,15-20,22-24,28-29,58-63H2,1H3,(H,64,65)/t36?,37?,40?,41-,42?,43-,44?,45+,46?,47?,48-,49?,50-,51+,52-,53+,55?,56?,57?/m0/s1.

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

(4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1246.44 g/mol, XLogP of -4.10, 26 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-amino-2-(aminomethyl)-6-[(1R,2R,3R)-4,6-diamino-2-[(3S,4R)-4-[(6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-[[4-[4-[1-[5-[4-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]triazol-1-yl]pentyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 122540869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).