(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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

C53H74N16O13 — CID 58160635

IUPAC(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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(-c6ccc(-c7cn(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]8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C53H74N16O13/c1-66-12-14-67(15-13-66)28-8-11-32-33(18-28)61-50(60-32)27-6-9-29(10-7-27)76-17-16-68-22-34(62-64-68)25-2-4-26(5-3-25)35-23-69(65-63-35)24-38-48(81-52-40(59)45(74)43(72)37(21-55)78-52)46(75)53(79-38)82-49-41(70)30(56)19-31(57)47(49)80-51-39(58)44(73)42(71)36(20-54)77-51/h2-11,18,22-23,30-31,36-49,51-53,70-75H,12-17,19-21,24,54-59H2,1H3,(H,60,61)/t30-,31?,36?,37+,38-,39?,40?,41?,42+,43-,44-,45?,46+,47+,48+,49-,51+,52-,53?/m1/s1
InChIKeyQQJXKEZACIWHJJ-WPWZZKNTSA-N
MW1143.27 g/mol
LogP-4.30
Rot. Bonds18

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]phenyl]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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (PubChem CID 58160635) has the molecular formula C53H74N16O13 and a molecular weight of 1143.27 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]phenyl]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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
PubChem CID58160635
Molecular FormulaC53H74N16O13
Molecular Weight1143.27 g/mol
Exact Mass1142.56
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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(-c6ccc(-c7cn(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]8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=1S/C53H74N16O13/c1-66-12-14-67(15-13-66)28-8-11-32-33(18-28)61-50(60-32)27-6-9-29(10-7-27)76-17-16-68-22-34(62-64-68)25-2-4-26(5-3-25)35-23-69(65-63-35)24-38-48(81-52-40(59)45(74)43(72)37(21-55)78-52)46(75)53(79-38)82-49-41(70)30(56)19-31(57)47(49)80-51-39(58)44(73)42(71)36(20-54)77-51/h2-11,18,22-23,30-31,36-49,51-53,70-75H,12-17,19-21,24,54-59H2,1H3,(H,60,61)/t30-,31?,36?,37+,38-,39?,40?,41?,42+,43-,44-,45?,46+,47+,48+,49-,51+,52-,53?/m1/s1
InChIKeyQQJXKEZACIWHJJ-WPWZZKNTSA-N
XLogP-4.30
TPSA438.69 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.27
LogP ≤ 5-4.30
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze (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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]phenyl]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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol (CID 58160635) 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]phenyl]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]phenyl]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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is CN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(-c6ccc(-c7cn(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]8O[C@H]8O[C@@H](CN)[C@@H](O)C(O)C8N)nn7)cc6)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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol?
The InChIKey is QQJXKEZACIWHJJ-WPWZZKNTSA-N. The full InChI is InChI=1S/C53H74N16O13/c1-66-12-14-67(15-13-66)28-8-11-32-33(18-28)61-50(60-32)27-6-9-29(10-7-27)76-17-16-68-22-34(62-64-68)25-2-4-26(5-3-25)35-23-69(65-63-35)24-38-48(81-52-40(59)45(74)43(72)37(21-55)78-52)46(75)53(79-38)82-49-41(70)30(56)19-31(57)47(49)80-51-39(58)44(73)42(71)36(20-54)77-51/h2-11,18,22-23,30-31,36-49,51-53,70-75H,12-17,19-21,24,54-59H2,1H3,(H,60,61)/t30-,31?,36?,37+,38-,39?,40?,41?,42+,43-,44-,45?,46+,47+,48+,49-,51+,52-,53?/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]phenyl]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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol has a molecular weight of 1143.27 g/mol, XLogP of -4.30, 18 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]phenyl]triazol-1-yl]methyl]oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol is sourced from PubChem (CID 58160635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).