N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

C52H86N10O10 — CID 160578478

IUPACN-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCC[C@@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.CC[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/2C26H43N5O5/c2*1-3-21-23(27-16(2)33)25(35)24(34)22(13-32)31(21)5-4-30-12-20(28-29-30)14-36-15-26-9-17-6-18(10-26)8-19(7-17)11-26/h2*12,17-19,21-25,32,34-35H,3-11,13-15H2,1-2H3,(H,27,33)/t17?,18?,19?,21-,22+,23-,24+,25+,26?;17?,18?,19?,21-,22-,23+,24-,25-,26?/m01/s1
InChIKeyRBLQEHWIWVDOEH-UDNJRHKYSA-N
MW1011.32 g/mol
LogP1.39
Rot. Bonds20

About N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (PubChem CID 160578478) has the molecular formula C52H86N10O10 and a molecular weight of 1011.32 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
PubChem CID160578478
Molecular FormulaC52H86N10O10
Molecular Weight1011.32 g/mol
Exact Mass1010.65
IUPAC NameN-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCC[C@@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.CC[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/2C26H43N5O5/c2*1-3-21-23(27-16(2)33)25(35)24(34)22(13-32)31(21)5-4-30-12-20(28-29-30)14-36-15-26-9-17-6-18(10-26)8-19(7-17)11-26/h2*12,17-19,21-25,32,34-35H,3-11,13-15H2,1-2H3,(H,27,33)/t17?,18?,19?,21-,22+,23-,24+,25+,26?;17?,18?,19?,21-,22-,23+,24-,25-,26?/m01/s1
InChIKeyRBLQEHWIWVDOEH-UDNJRHKYSA-N
XLogP1.39
TPSA265.94 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.32
LogP ≤ 51.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (CID 160578478) is N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is CC[C@@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.CC[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO)N1CCn1cc(COCC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The InChIKey is RBLQEHWIWVDOEH-UDNJRHKYSA-N. The full InChI is InChI=1S/2C26H43N5O5/c2*1-3-21-23(27-16(2)33)25(35)24(34)22(13-32)31(21)5-4-30-12-20(28-29-30)14-36-15-26-9-17-6-18(10-26)8-19(7-17)11-26/h2*12,17-19,21-25,32,34-35H,3-11,13-15H2,1-2H3,(H,27,33)/t17?,18?,19?,21-,22+,23-,24+,25+,26?;17?,18?,19?,21-,22-,23+,24-,25-,26?/m01/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide has a molecular weight of 1011.32 g/mol, XLogP of 1.39, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[4-(1-adamantylmethoxymethyl)triazol-1-yl]ethyl]-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 160578478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).