(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol

C26H38N4O6 — CID 44626896

IUPAC(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C26H38N4O6/c27-12-19-21(31)25(34-14-16-9-5-2-6-10-16)20(30)26(35-19)36-24-18(29)11-17(28)23(22(24)32)33-13-15-7-3-1-4-8-15/h1-10,17-26,31-32H,11-14,27-30H2/t17-,18+,19-,20-,21-,22-,23+,24-,25-,26-/m1/s1
InChIKeyFYDXTTYTQZKNDB-JQGYJCLESA-N
MW502.61 g/mol
LogP-0.67
Rot. Bonds9

About (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol (PubChem CID 44626896) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol.

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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol
PubChem CID44626896
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Name(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol
SMILESNC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C26H38N4O6/c27-12-19-21(31)25(34-14-16-9-5-2-6-10-16)20(30)26(35-19)36-24-18(29)11-17(28)23(22(24)32)33-13-15-7-3-1-4-8-15/h1-10,17-26,31-32H,11-14,27-30H2/t17-,18+,19-,20-,21-,22-,23+,24-,25-,26-/m1/s1
InChIKeyFYDXTTYTQZKNDB-JQGYJCLESA-N
XLogP-0.67
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 5-0.67
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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol with MolForge

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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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol?
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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol (CID 44626896) is (2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol.
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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol?
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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol is NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCc3ccccc3)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](OCc2ccccc2)[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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol?
The InChIKey is FYDXTTYTQZKNDB-JQGYJCLESA-N. The full InChI is InChI=1S/C26H38N4O6/c27-12-19-21(31)25(34-14-16-9-5-2-6-10-16)20(30)26(35-19)36-24-18(29)11-17(28)23(22(24)32)33-13-15-7-3-1-4-8-15/h1-10,17-26,31-32H,11-14,27-30H2/t17-,18+,19-,20-,21-,22-,23+,24-,25-,26-/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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol?
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol has a molecular weight of 502.61 g/mol, XLogP of -0.67, 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-phenylmethoxycyclohexyl]oxy-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 44626896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).