(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride

C34H43ClN4O6 — CID 44626702

IUPAC(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride
SMILESCl.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C34H42N4O6.ClH/c35-16-27-29(39)33(42-18-20-10-12-22-6-2-4-8-24(22)14-20)28(38)34(43-27)44-32-26(37)15-25(36)31(30(32)40)41-17-19-9-11-21-5-1-3-7-23(21)13-19;/h1-14,25-34,39-40H,15-18,35-38H2;1H/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-;/m1./s1
InChIKeyIXXWRVQFYOKVFY-XATWPFEGSA-N
MW639.19 g/mol
LogP2.06
Rot. Bonds9

About (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride (PubChem CID 44626702) has the molecular formula C34H43ClN4O6 and a molecular weight of 639.19 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride
PubChem CID44626702
Molecular FormulaC34H43ClN4O6
Molecular Weight639.19 g/mol
Exact Mass638.29
IUPAC Name(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride
SMILESCl.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C34H42N4O6.ClH/c35-16-27-29(39)33(42-18-20-10-12-22-6-2-4-8-24(22)14-20)28(38)34(43-27)44-32-26(37)15-25(36)31(30(32)40)41-17-19-9-11-21-5-1-3-7-23(21)13-19;/h1-14,25-34,39-40H,15-18,35-38H2;1H/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-;/m1./s1
InChIKeyIXXWRVQFYOKVFY-XATWPFEGSA-N
XLogP2.06
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.19
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride with MolForge

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Related Compounds

(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
CID 59612286
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-4-butoxy-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-butoxy-2-hydroxycyclohexyl]oxyoxan-3-ol
CID 72704508
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxyoxane-3,4-diol
CID 101340205
5-amino-2-(aminomethyl)-6-(4,6-diamino-2-hydroxy-3-methoxycyclohexyl)oxy-4-methoxyoxan-3-ol
CID 70828309
(2R,3R,4S,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 131883848
(3R,4S)-2-[(1S,2S)-4,6-diamino-3-[(2S,4R,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 58283956
copper (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol
CID 10178178
(3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 71068754
(2R,3R,4S,5R,6R)-2-(naphthalen-2-ylmethoxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 101187106
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11297108
(2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol
CID 154499036
(2R,3R,4S,5R,6R)-5-amino-6-(aminomethyl)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 11420275

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride?
The IUPAC name of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride (CID 44626702) is (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride is Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccc4ccccc4c3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride?
The InChIKey is IXXWRVQFYOKVFY-XATWPFEGSA-N. The full InChI is InChI=1S/C34H42N4O6.ClH/c35-16-27-29(39)33(42-18-20-10-12-22-6-2-4-8-24(22)14-20)28(38)34(43-27)44-32-26(37)15-25(36)31(30(32)40)41-17-19-9-11-21-5-1-3-7-23(21)13-19;/h1-14,25-34,39-40H,15-18,35-38H2;1H/t25-,26+,27-,28-,29-,30-,31+,32-,33-,34-;/m1./s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride?
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride has a molecular weight of 639.19 g/mol, XLogP of 2.06, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride is sourced from PubChem (CID 44626702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).