(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

C36H52N10O7 — CID 11527806

IUPAC(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
SMILESNC1C[C@H](N)[C@@H](OCCCCc2cn(-c3ccc(Oc4ccc(-n5cc(CCCCO[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/C36H52N10O7/c37-27-17-29(39)35(33(49)31(27)47)51-15-3-1-5-21-19-45(43-41-21)23-7-11-25(12-8-23)53-26-13-9-24(10-14-26)46-20-22(42-44-46)6-2-4-16-52-36-30(40)18-28(38)32(48)34(36)50/h7-14,19-20,27-36,47-50H,1-6,15-18,37-40H2/t27-,28?,29+,30+,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyAQHHOYYQACKJQT-GSPOSGOZSA-N
MW736.88 g/mol
LogP-0.38
Rot. Bonds16

About (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

(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 (PubChem CID 11527806) has the molecular formula C36H52N10O7 and a molecular weight of 736.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11527806
Molecular FormulaC36H52N10O7
Molecular Weight736.88 g/mol
Exact Mass736.40
IUPAC Name(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
SMILESNC1C[C@H](N)[C@@H](OCCCCc2cn(-c3ccc(Oc4ccc(-n5cc(CCCCO[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/C36H52N10O7/c37-27-17-29(39)35(33(49)31(27)47)51-15-3-1-5-21-19-45(43-41-21)23-7-11-25(12-8-23)53-26-13-9-24(10-14-26)46-20-22(42-44-46)6-2-4-16-52-36-30(40)18-28(38)32(48)34(36)50/h7-14,19-20,27-36,47-50H,1-6,15-18,37-40H2/t27-,28?,29+,30+,31+,32+,33-,34-,35-,36-/m1/s1
InChIKeyAQHHOYYQACKJQT-GSPOSGOZSA-N
XLogP-0.38
TPSA274.11 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 5-0.38
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1C[C@H](N)[C@@H](OCCCCc2cn(-c3ccc(Oc4ccc(-n5cc(CCCCO[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-[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?
The InChIKey is AQHHOYYQACKJQT-GSPOSGOZSA-N. The full InChI is InChI=1S/C36H52N10O7/c37-27-17-29(39)35(33(49)31(27)47)51-15-3-1-5-21-19-45(43-41-21)23-7-11-25(12-8-23)53-26-13-9-24(10-14-26)46-20-22(42-44-46)6-2-4-16-52-36-30(40)18-28(38)32(48)34(36)50/h7-14,19-20,27-36,47-50H,1-6,15-18,37-40H2/t27-,28?,29+,30+,31+,32+,33-,34-,35-,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 736.88 g/mol, XLogP of -0.38, 16 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-[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 is sourced from PubChem (CID 11527806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).