N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

C22H39N5O10 — CID 166692391

IUPACN-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCCN)nn3)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H39N5O10/c1-16(28)24-18-19(29)20(30)22(15-36-21(18)37-22)14-35-11-10-33-9-8-32-7-6-31-5-3-27-12-17(25-26-27)13-34-4-2-23/h12,18-21,29-30H,2-11,13-15,23H2,1H3,(H,24,28)/t18-,19-,20-,21+,22+/m1/s1
InChIKeyYQMJLOVHRRFCCZ-YXIAPDDASA-N
MW533.58 g/mol
LogP-2.83
Rot. Bonds19

About N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide

N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (PubChem CID 166692391) has the molecular formula C22H39N5O10 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
PubChem CID166692391
Molecular FormulaC22H39N5O10
Molecular Weight533.58 g/mol
Exact Mass533.27
IUPAC NameN-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCCN)nn3)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H39N5O10/c1-16(28)24-18-19(29)20(30)22(15-36-21(18)37-22)14-35-11-10-33-9-8-32-7-6-31-5-3-27-12-17(25-26-27)13-34-4-2-23/h12,18-21,29-30H,2-11,13-15,23H2,1H3,(H,24,28)/t18-,19-,20-,21+,22+/m1/s1
InChIKeyYQMJLOVHRRFCCZ-YXIAPDDASA-N
XLogP-2.83
TPSA190.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The IUPAC name of N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide (CID 166692391) is N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The canonical SMILES for N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCCN)nn3)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
The InChIKey is YQMJLOVHRRFCCZ-YXIAPDDASA-N. The full InChI is InChI=1S/C22H39N5O10/c1-16(28)24-18-19(29)20(30)22(15-36-21(18)37-22)14-35-11-10-33-9-8-32-7-6-31-5-3-27-12-17(25-26-27)13-34-4-2-23/h12,18-21,29-30H,2-11,13-15,23H2,1H3,(H,24,28)/t18-,19-,20-,21+,22+/m1/s1.
What are the key properties of N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide?
N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide has a molecular weight of 533.58 g/mol, XLogP of -2.83, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,4R,5S)-1-[2-[2-[2-[2-[4-(2-aminoethoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide is sourced from PubChem (CID 166692391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).