(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

C34H48N10O7 — CID 11585695

IUPAC(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
SMILESN[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(-c3ccc(Oc4ccc(-n5cc(CCCO[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/C34H48N10O7/c35-25-15-27(37)33(31(47)29(25)45)49-13-1-3-19-17-43(41-39-19)21-5-9-23(10-6-21)51-24-11-7-22(8-12-24)44-18-20(40-42-44)4-2-14-50-34-28(38)16-26(36)30(46)32(34)48/h5-12,17-18,25-34,45-48H,1-4,13-16,35-38H2/t25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyMPOGNYJTHPPECO-AEBVABHBSA-N
MW708.82 g/mol
LogP-1.16
Rot. Bonds14

About (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

(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 (PubChem CID 11585695) has the molecular formula C34H48N10O7 and a molecular weight of 708.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11585695
Molecular FormulaC34H48N10O7
Molecular Weight708.82 g/mol
Exact Mass708.37
IUPAC Name(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
SMILESN[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(-c3ccc(Oc4ccc(-n5cc(CCCO[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/C34H48N10O7/c35-25-15-27(37)33(31(47)29(25)45)49-13-1-3-19-17-43(41-39-19)21-5-9-23(10-6-21)51-24-11-7-22(8-12-24)44-18-20(40-42-44)4-2-14-50-34-28(38)16-26(36)30(46)32(34)48/h5-12,17-18,25-34,45-48H,1-4,13-16,35-38H2/t25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyMPOGNYJTHPPECO-AEBVABHBSA-N
XLogP-1.16
TPSA274.11 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 5-1.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1C[C@H](N)[C@@H](OCCCc2cn(-c3ccc(Oc4ccc(-n5cc(CCCO[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 (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?
The InChIKey is MPOGNYJTHPPECO-AEBVABHBSA-N. The full InChI is InChI=1S/C34H48N10O7/c35-25-15-27(37)33(31(47)29(25)45)49-13-1-3-19-17-43(41-39-19)21-5-9-23(10-6-21)51-24-11-7-22(8-12-24)44-18-20(40-42-44)4-2-14-50-34-28(38)16-26(36)30(46)32(34)48/h5-12,17-18,25-34,45-48H,1-4,13-16,35-38H2/t25-,26-,27+,28+,29+,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 708.82 g/mol, XLogP of -1.16, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11585695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).