(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

C30H40N10O7 — CID 11650405

IUPAC(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
SMILESN[C@@H]1C[C@H](N)[C@@H](OCc2cn(-c3ccc(Oc4ccc(-n5cc(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/C30H40N10O7/c31-21-9-23(33)29(27(43)25(21)41)45-13-15-11-39(37-35-15)17-1-5-19(6-2-17)47-20-7-3-18(4-8-20)40-12-16(36-38-40)14-46-30-24(34)10-22(32)26(42)28(30)44/h1-8,11-12,21-30,41-44H,9-10,13-14,31-34H2/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeySJNRWGYVMGLIMS-NQXIBGIKSA-N
MW652.71 g/mol
LogP-2.03
Rot. Bonds10

About (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

(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 (PubChem CID 11650405) has the molecular formula C30H40N10O7 and a molecular weight of 652.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11650405
Molecular FormulaC30H40N10O7
Molecular Weight652.71 g/mol
Exact Mass652.31
IUPAC Name(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
SMILESN[C@@H]1C[C@H](N)[C@@H](OCc2cn(-c3ccc(Oc4ccc(-n5cc(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/C30H40N10O7/c31-21-9-23(33)29(27(43)25(21)41)45-13-15-11-39(37-35-15)17-1-5-19(6-2-17)47-20-7-3-18(4-8-20)40-12-16(36-38-40)14-46-30-24(34)10-22(32)26(42)28(30)44/h1-8,11-12,21-30,41-44H,9-10,13-14,31-34H2/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeySJNRWGYVMGLIMS-NQXIBGIKSA-N
XLogP-2.03
TPSA274.11 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 5-2.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H]1C[C@H](N)[C@@H](OCc2cn(-c3ccc(Oc4ccc(-n5cc(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 (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?
The InChIKey is SJNRWGYVMGLIMS-NQXIBGIKSA-N. The full InChI is InChI=1S/C30H40N10O7/c31-21-9-23(33)29(27(43)25(21)41)45-13-15-11-39(37-35-15)17-1-5-19(6-2-17)47-20-7-3-18(4-8-20)40-12-16(36-38-40)14-46-30-24(34)10-22(32)26(42)28(30)44/h1-8,11-12,21-30,41-44H,9-10,13-14,31-34H2/t21-,22-,23+,24+,25+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 652.71 g/mol, XLogP of -2.03, 10 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-[[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 is sourced from PubChem (CID 11650405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).