(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol

C45H50N4O6 — CID 45485292

IUPAC(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol
SMILESNC[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](OCc2cccc3ccccc23)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C45H50N4O6/c46-23-38-43(52-25-28-17-19-30-9-2-4-12-33(30)21-28)44(53-26-34-14-7-13-31-10-5-6-15-35(31)34)39(49)45(54-38)55-42-37(48)22-36(47)41(40(42)50)51-24-27-16-18-29-8-1-3-11-32(29)20-27/h1-21,36-45,50H,22-26,46-49H2/t36-,37+,38-,39-,40-,41+,42-,43-,44-,45-/m1/s1
InChIKeyUHDJCPRFWHHPTB-NGTUMBJYSA-N
MW742.92 g/mol
LogP5.02
Rot. Bonds12

About (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol

(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol (PubChem CID 45485292) has the molecular formula C45H50N4O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol
PubChem CID45485292
Molecular FormulaC45H50N4O6
Molecular Weight742.92 g/mol
Exact Mass742.37
IUPAC Name(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol
SMILESNC[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](OCc2cccc3ccccc23)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C45H50N4O6/c46-23-38-43(52-25-28-17-19-30-9-2-4-12-33(30)21-28)44(53-26-34-14-7-13-31-10-5-6-15-35(31)34)39(49)45(54-38)55-42-37(48)22-36(47)41(40(42)50)51-24-27-16-18-29-8-1-3-11-32(29)20-27/h1-21,36-45,50H,22-26,46-49H2/t36-,37+,38-,39-,40-,41+,42-,43-,44-,45-/m1/s1
InChIKeyUHDJCPRFWHHPTB-NGTUMBJYSA-N
XLogP5.02
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol (CID 45485292) is (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol is 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](OCc2cccc3ccccc23)[C@@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol?
The InChIKey is UHDJCPRFWHHPTB-NGTUMBJYSA-N. The full InChI is InChI=1S/C45H50N4O6/c46-23-38-43(52-25-28-17-19-30-9-2-4-12-33(30)21-28)44(53-26-34-14-7-13-31-10-5-6-15-35(31)34)39(49)45(54-38)55-42-37(48)22-36(47)41(40(42)50)51-24-27-16-18-29-8-1-3-11-32(29)20-27/h1-21,36-45,50H,22-26,46-49H2/t36-,37+,38-,39-,40-,41+,42-,43-,44-,45-/m1/s1.
What are the key properties of (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol?
(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol has a molecular weight of 742.92 g/mol, XLogP of 5.02, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5R,6R)-3-amino-6-(aminomethyl)-4-(naphthalen-1-ylmethoxy)-5-(naphthalen-2-ylmethoxy)oxan-2-yl]oxy-6-(naphthalen-2-ylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 45485292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).