[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate

C30H52N4O10 — CID 71133373

IUPAC[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate
SMILESCCCCOC1C(OCCCC)[C@@H](OCCCC)C(C)O[C@H]1OCCOCC(=O)OC[C@@H]1CC[C@H](n2cnc(C(N)=O)n2)O1
InChIInChI=1S/C30H52N4O10/c1-5-8-13-38-25-21(4)43-30(27(40-15-10-7-3)26(25)39-14-9-6-2)41-17-16-37-19-24(35)42-18-22-11-12-23(44-22)34-20-32-29(33-34)28(31)36/h20-23,25-27,30H,5-19H2,1-4H3,(H2,31,36)/t21?,22-,23+,25-,26?,27?,30+/m0/s1
InChIKeyBMVVZMLMNMRIQZ-PPBGPGODSA-N
MW628.76 g/mol
LogP2.93
Rot. Bonds22

About [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate

[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate (PubChem CID 71133373) has the molecular formula C30H52N4O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate
PubChem CID71133373
Molecular FormulaC30H52N4O10
Molecular Weight628.76 g/mol
Exact Mass628.37
IUPAC Name[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate
SMILESCCCCOC1C(OCCCC)[C@@H](OCCCC)C(C)O[C@H]1OCCOCC(=O)OC[C@@H]1CC[C@H](n2cnc(C(N)=O)n2)O1
InChIInChI=1S/C30H52N4O10/c1-5-8-13-38-25-21(4)43-30(27(40-15-10-7-3)26(25)39-14-9-6-2)41-17-16-37-19-24(35)42-18-22-11-12-23(44-22)34-20-32-29(33-34)28(31)36/h20-23,25-27,30H,5-19H2,1-4H3,(H2,31,36)/t21?,22-,23+,25-,26?,27?,30+/m0/s1
InChIKeyBMVVZMLMNMRIQZ-PPBGPGODSA-N
XLogP2.93
TPSA164.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate?
The IUPAC name of [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate (CID 71133373) is [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate.
What is the SMILES notation for [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate?
The canonical SMILES for [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate is CCCCOC1C(OCCCC)[C@@H](OCCCC)C(C)O[C@H]1OCCOCC(=O)OC[C@@H]1CC[C@H](n2cnc(C(N)=O)n2)O1.
What is the InChIKey of [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate?
The InChIKey is BMVVZMLMNMRIQZ-PPBGPGODSA-N. The full InChI is InChI=1S/C30H52N4O10/c1-5-8-13-38-25-21(4)43-30(27(40-15-10-7-3)26(25)39-14-9-6-2)41-17-16-37-19-24(35)42-18-22-11-12-23(44-22)34-20-32-29(33-34)28(31)36/h20-23,25-27,30H,5-19H2,1-4H3,(H2,31,36)/t21?,22-,23+,25-,26?,27?,30+/m0/s1.
What are the key properties of [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate?
[(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate has a molecular weight of 628.76 g/mol, XLogP of 2.93, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl 2-[2-[(2R,5S)-3,4,5-tributoxy-6-methyloxan-2-yl]oxyethoxy]acetate is sourced from PubChem (CID 71133373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).