(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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C51H78N16O13 — CID 58160619

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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 58160619) has the molecular formula C51H78N16O13 and a molecular weight of 1123.28 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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• PubChem CID: 58160619
• Molecular Formula: C51H78N16O13
• Molecular Weight: 1123.28 g/mol
• Exact Mass: 1122.59
• 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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
• SMILES: CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCCc6cn(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/C51H78N16O13/c1-64-12-14-65(15-13-64)28-8-11-32-33(18-28)59-48(58-32)25-6-9-29(10-7-25)74-17-16-66-22-26(60-62-66)4-2-3-5-27-23-67(63-61-27)24-36-46(79-50-38(57)43(72)41(70)35(21-53)76-50)44(73)51(77-36)80-47-39(68)30(54)19-31(55)45(47)78-49-37(56)42(71)40(69)34(20-52)75-49/h6-11,18,22-23,30-31,34-47,49-51,68-73H,2-5,12-17,19-21,24,52-57H2,1H3,(H,58,59)/t30-,31?,34?,35+,36-,37?,38?,39?,40+,41-,42-,43?,44+,45+,46+,47-,49+,50-,51?/m1/s1
• InChIKey: HVCFWLJHKCEWJH-SCJNVFQZSA-N
• XLogP: -5.06
• TPSA: 438.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.28
LogP ≤ 5	-5.06
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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 58160619) 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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCCc6cn(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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?

The InChIKey is HVCFWLJHKCEWJH-SCJNVFQZSA-N. The full InChI is InChI=1S/C51H78N16O13/c1-64-12-14-65(15-13-64)28-8-11-32-33(18-28)59-48(58-32)25-6-9-29(10-7-25)74-17-16-66-22-26(60-62-66)4-2-3-5-27-23-67(63-61-27)24-36-46(79-50-38(57)43(72)41(70)35(21-53)76-50)44(73)51(77-36)80-47-39(68)30(54)19-31(55)45(47)78-49-37(56)42(71)40(69)34(20-52)75-49/h6-11,18,22-23,30-31,34-47,49-51,68-73H,2-5,12-17,19-21,24,52-57H2,1H3,(H,58,59)/t30-,31?,34?,35+,36-,37?,38?,39?,40+,41-,42-,43?,44+,45+,46+,47-,49+,50-,51?/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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1123.28 g/mol, XLogP of -5.06, 21 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-[4-[1-[2-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]ethyl]triazol-4-yl]butyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 58160619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).