2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide

C34H46N12O9 — CID 11721882

IUPAC2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
SMILESN[C@@H]1C[C@H](N)[C@@H](OCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)[C@H]1O
InChIInChI=1S/C34H46N12O9/c35-23-9-25(37)33(31(51)29(23)49)53-15-19-11-45(43-41-19)13-27(47)39-17-1-5-21(6-2-17)55-22-7-3-18(4-8-22)40-28(48)14-46-12-20(42-44-46)16-54-34-26(38)10-24(36)30(50)32(34)52/h1-8,11-12,23-26,29-34,49-52H,9-10,13-16,35-38H2,(H,39,47)(H,40,48)/t23-,24-,25+,26+,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyHCLKVFCOPQZGAV-CXAKTXRSSA-N
MW766.82 g/mol
LogP-2.73
Rot. Bonds14

About 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide

2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide (PubChem CID 11721882) has the molecular formula C34H46N12O9 and a molecular weight of 766.82 g/mol. Its IUPAC name is 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
PubChem CID11721882
Molecular FormulaC34H46N12O9
Molecular Weight766.82 g/mol
Exact Mass766.35
IUPAC Name2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
SMILESN[C@@H]1C[C@H](N)[C@@H](OCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)[C@H]1O
InChIInChI=1S/C34H46N12O9/c35-23-9-25(37)33(31(51)29(23)49)53-15-19-11-45(43-41-19)13-27(47)39-17-1-5-21(6-2-17)55-22-7-3-18(4-8-22)40-28(48)14-46-12-20(42-44-46)16-54-34-26(38)10-24(36)30(50)32(34)52/h1-8,11-12,23-26,29-34,49-52H,9-10,13-16,35-38H2,(H,39,47)(H,40,48)/t23-,24-,25+,26+,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyHCLKVFCOPQZGAV-CXAKTXRSSA-N
XLogP-2.73
TPSA332.31 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.82
LogP ≤ 5-2.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide with MolForge

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Related Compounds

2-[4-[[2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 155511023
2-[4-[[3-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
CID 155545690
2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 155554332
2-[4-[[2-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-phenylacetamide
CID 155534405
hydroxy-[2-methyl-3-[[1-[2-oxo-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-oxo-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]triazol-4-yl]methoxymethyl]propoxy]-oxophosphanium
CID 117969690
oxo-bis[3-[1-[2-oxo-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]ethyl]triazol-4-yl]propoxy]phosphanium
CID 117969693
(1S,2R,3R,4S,6R)-4,6-diamino-3-[4-[1-[4-[4-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]phenoxy]phenyl]triazol-4-yl]butoxy]cyclohexane-1,2-diol
CID 11527806
2-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]-N-[4-[4-[[2-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
CID 11549609
(1S,2R,3R,4S,6R)-4,6-diamino-3-[3-[1-[4-[4-[4-[3-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxypropyl]triazol-1-yl]phenoxy]phenyl]triazol-4-yl]propoxy]cyclohexane-1,2-diol
CID 11585695
2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide
CID 11614727
(1S,2R,3R,4S,6R)-4,6-diamino-3-[[1-[4-[4-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]phenoxy]phenyl]triazol-4-yl]methoxy]cyclohexane-1,2-diol
CID 11650405
2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]-N-[4-[4-[[2-[4-[4-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxybutyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide
CID 11722009

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?
The IUPAC name of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide (CID 11721882) is 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?
The canonical SMILES for 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide is N[C@@H]1C[C@H](N)[C@@H](OCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?
The InChIKey is HCLKVFCOPQZGAV-CXAKTXRSSA-N. The full InChI is InChI=1S/C34H46N12O9/c35-23-9-25(37)33(31(51)29(23)49)53-15-19-11-45(43-41-19)13-27(47)39-17-1-5-21(6-2-17)55-22-7-3-18(4-8-22)40-28(48)14-46-12-20(42-44-46)16-54-34-26(38)10-24(36)30(50)32(34)52/h1-8,11-12,23-26,29-34,49-52H,9-10,13-16,35-38H2,(H,39,47)(H,40,48)/t23-,24-,25+,26+,29+,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide?
2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide has a molecular weight of 766.82 g/mol, XLogP of -2.73, 14 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenoxy]phenyl]acetamide is sourced from PubChem (CID 11721882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).