(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 88977227

IUPAC(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCCc6cn(CC7OC(OC8C(O)[C@H](N)CC(N)[C@H]8O[C@H]8OC(CN)[C@@H](O)C(O)C8N)C(O)C7O[C@H]7OC(CN)[C@@H](O)C(O)C7N)nn6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=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
InChIKeyHVCFWLJHKCEWJH-CRFFUWGOSA-N
MW1123.28 g/mol
LogP-5.06
Rot. Bonds21

About (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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

(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 88977227) has the molecular formula C51H78N16O13 and a molecular weight of 1123.28 g/mol. Its IUPAC name is (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 CID88977227
Molecular FormulaC51H78N16O13
Molecular Weight1123.28 g/mol
Exact Mass1122.59
IUPAC Name(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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
SMILESCN1CCN(c2ccc3nc(-c4ccc(OCCn5cc(CCCCc6cn(CC7OC(OC8C(O)[C@H](N)CC(N)[C@H]8O[C@H]8OC(CN)[C@@H](O)C(O)C8N)C(O)C7O[C@H]7OC(CN)[C@@H](O)C(O)C7N)nn6)nn5)cc4)[nH]c3c2)CC1
InChIInChI=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
InChIKeyHVCFWLJHKCEWJH-CRFFUWGOSA-N
XLogP-5.06
TPSA438.69 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.28
LogP ≤ 5-5.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 88977227) is (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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(CC7OC(OC8C(O)[C@H](N)CC(N)[C@H]8O[C@H]8OC(CN)[C@@H](O)C(O)C8N)C(O)C7O[C@H]7OC(CN)[C@@H](O)C(O)C7N)nn6)nn5)cc4)[nH]c3c2)CC1.
What is the InChIKey of (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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-CRFFUWGOSA-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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?
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 (3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[4-[(2R,5S)-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 88977227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).