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

C24H39N5O6 — CID 71235527

IUPACN-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N(Cc2cn(COCC34CC5CC(CC(C5)C3)C4)nn2)[C@@H]1CO
InChIInChI=1S/C24H39N5O6/c1-14(32)25-21-19(10-30)29(20(11-31)22(33)23(21)34)9-18-8-28(27-26-18)13-35-12-24-5-15-2-16(6-24)4-17(3-15)7-24/h8,15-17,19-23,30-31,33-34H,2-7,9-13H2,1H3,(H,25,32)/t15?,16?,17?,19-,20-,21+,22-,23-,24?/m1/s1
InChIKeyMFXNKRJLPQAEEX-ICQPUIFOSA-N
MW493.61 g/mol
LogP-0.77
Rot. Bonds9

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

N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide (PubChem CID 71235527) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
PubChem CID71235527
Molecular FormulaC24H39N5O6
Molecular Weight493.61 g/mol
Exact Mass493.29
IUPAC NameN-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N(Cc2cn(COCC34CC5CC(CC(C5)C3)C4)nn2)[C@@H]1CO
InChIInChI=1S/C24H39N5O6/c1-14(32)25-21-19(10-30)29(20(11-31)22(33)23(21)34)9-18-8-28(27-26-18)13-35-12-24-5-15-2-16(6-24)4-17(3-15)7-24/h8,15-17,19-23,30-31,33-34H,2-7,9-13H2,1H3,(H,25,32)/t15?,16?,17?,19-,20-,21+,22-,23-,24?/m1/s1
InChIKeyMFXNKRJLPQAEEX-ICQPUIFOSA-N
XLogP-0.77
TPSA153.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide (CID 71235527) is N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N(Cc2cn(COCC34CC5CC(CC(C5)C3)C4)nn2)[C@@H]1CO.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
The InChIKey is MFXNKRJLPQAEEX-ICQPUIFOSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-14(32)25-21-19(10-30)29(20(11-31)22(33)23(21)34)9-18-8-28(27-26-18)13-35-12-24-5-15-2-16(6-24)4-17(3-15)7-24/h8,15-17,19-23,30-31,33-34H,2-7,9-13H2,1H3,(H,25,32)/t15?,16?,17?,19-,20-,21+,22-,23-,24?/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide has a molecular weight of 493.61 g/mol, XLogP of -0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R,6R)-1-[[1-(1-adamantylmethoxymethyl)triazol-4-yl]methyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 71235527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).