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

C38H54N12O9 — CID 11549609

IUPAC2-[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
SMILESN[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CCCO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)C1O
InChIInChI=1S/C38H54N12O9/c39-27-15-29(41)37(35(55)33(27)53)57-13-1-3-23-17-49(47-45-23)19-31(51)43-21-5-9-25(10-6-21)59-26-11-7-22(8-12-26)44-32(52)20-50-18-24(46-48-50)4-2-14-58-38-30(42)16-28(40)34(54)36(38)56/h5-12,17-18,27-30,33-38,53-56H,1-4,13-16,19-20,39-42H2,(H,43,51)(H,44,52)/t27-,28-,29+,30+,33+,34?,35-,36-,37-,38-/m1/s1
InChIKeyCTDZWIZFMQPPRS-AVHNPDLUSA-N
MW822.92 g/mol
LogP-1.86
Rot. Bonds18

About 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

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 (PubChem CID 11549609) has the molecular formula C38H54N12O9 and a molecular weight of 822.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID11549609
Molecular FormulaC38H54N12O9
Molecular Weight822.92 g/mol
Exact Mass822.41
IUPAC Name2-[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
SMILESN[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CCCO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)C1O
InChIInChI=1S/C38H54N12O9/c39-27-15-29(41)37(35(55)33(27)53)57-13-1-3-23-17-49(47-45-23)19-31(51)43-21-5-9-25(10-6-21)59-26-11-7-22(8-12-26)44-32(52)20-50-18-24(46-48-50)4-2-14-58-38-30(42)16-28(40)34(54)36(38)56/h5-12,17-18,27-30,33-38,53-56H,1-4,13-16,19-20,39-42H2,(H,43,51)(H,44,52)/t27-,28-,29+,30+,33+,34?,35-,36-,37-,38-/m1/s1
InChIKeyCTDZWIZFMQPPRS-AVHNPDLUSA-N
XLogP-1.86
TPSA332.31 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.92
LogP ≤ 5-1.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 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
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
CID 163608473
CID 163608473
(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
(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-[[(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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(CC(=O)Nc3ccc(Oc4ccc(NC(=O)Cn5cc(CCCO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)C1O.
What is the InChIKey of 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?
The InChIKey is CTDZWIZFMQPPRS-AVHNPDLUSA-N. The full InChI is InChI=1S/C38H54N12O9/c39-27-15-29(41)37(35(55)33(27)53)57-13-1-3-23-17-49(47-45-23)19-31(51)43-21-5-9-25(10-6-21)59-26-11-7-22(8-12-26)44-32(52)20-50-18-24(46-48-50)4-2-14-58-38-30(42)16-28(40)34(54)36(38)56/h5-12,17-18,27-30,33-38,53-56H,1-4,13-16,19-20,39-42H2,(H,43,51)(H,44,52)/t27-,28-,29+,30+,33+,34?,35-,36-,37-,38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 822.92 g/mol, XLogP of -1.86, 18 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11549609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).