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

C48H78N10O10 — CID 160928273

IUPACN-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-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(CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@@H]1CO.CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N(CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H]1CO
InChIInChI=1S/2C24H39N5O5/c2*1-14(32)25-21-19(11-30)29(20(12-31)22(33)23(21)34)3-2-18-10-28(27-26-18)13-24-7-15-4-16(8-24)6-17(5-15)9-24/h2*10,15-17,19-23,30-31,33-34H,2-9,11-13H2,1H3,(H,25,32)/t15?,16?,17?,19-,20+,21-,22+,23+,24?;15?,16?,17?,19-,20-,21+,22-,23-,24?/m01/s1
InChIKeySSXQROHRBCLALB-SAUXLLAFSA-N
MW955.21 g/mol
LogP-1.40
Rot. Bonds16

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

N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide (PubChem CID 160928273) has the molecular formula C48H78N10O10 and a molecular weight of 955.21 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide
PubChem CID160928273
Molecular FormulaC48H78N10O10
Molecular Weight955.21 g/mol
Exact Mass954.59
IUPAC NameN-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-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(CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@@H]1CO.CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N(CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H]1CO
InChIInChI=1S/2C24H39N5O5/c2*1-14(32)25-21-19(11-30)29(20(12-31)22(33)23(21)34)3-2-18-10-28(27-26-18)13-24-7-15-4-16(8-24)6-17(5-15)9-24/h2*10,15-17,19-23,30-31,33-34H,2-9,11-13H2,1H3,(H,25,32)/t15?,16?,17?,19-,20+,21-,22+,23+,24?;15?,16?,17?,19-,20-,21+,22-,23-,24?/m01/s1
InChIKeySSXQROHRBCLALB-SAUXLLAFSA-N
XLogP-1.40
TPSA287.94 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.21
LogP ≤ 5-1.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(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-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide (CID 160928273) is N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-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(CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@@H]1CO.CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N(CCc2cn(CC34CC5CC(CC(C5)C3)C4)nn2)[C@H]1CO.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
The InChIKey is SSXQROHRBCLALB-SAUXLLAFSA-N. The full InChI is InChI=1S/2C24H39N5O5/c2*1-14(32)25-21-19(11-30)29(20(12-31)22(33)23(21)34)3-2-18-10-28(27-26-18)13-24-7-15-4-16(8-24)6-17(5-15)9-24/h2*10,15-17,19-23,30-31,33-34H,2-9,11-13H2,1H3,(H,25,32)/t15?,16?,17?,19-,20+,21-,22+,23+,24?;15?,16?,17?,19-,20-,21+,22-,23-,24?/m01/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide has a molecular weight of 955.21 g/mol, XLogP of -1.40, 16 rotatable bonds, 10 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-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide;N-[(2R,3S,4R,5R,6R)-1-[2-[1-(1-adamantylmethyl)triazol-4-yl]ethyl]-4,5-dihydroxy-2,6-bis(hydroxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 160928273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).