[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid

C31H46N6O7 — CID 121317136

IUPAC[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C31H46N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(38)33-20-21-36(31(42)43)22-24-26(39)27(40)30(44-24)37-23-34-29(35-37)28(32)41/h3-4,6-7,9-10,12-13,15-16,23-24,26-27,30,39-40H,2,5,8,11,14,17-22H2,1H3,(H2,32,41)(H,33,38)(H,42,43)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,26-,27-,30-/m1/s1
InChIKeyITAZZIKQZLMVNF-ILXBZBQGSA-N
MW614.74 g/mol
LogP3.01
Rot. Bonds20

About [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid

[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid (PubChem CID 121317136) has the molecular formula C31H46N6O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid
PubChem CID121317136
Molecular FormulaC31H46N6O7
Molecular Weight614.74 g/mol
Exact Mass614.34
IUPAC Name[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C31H46N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(38)33-20-21-36(31(42)43)22-24-26(39)27(40)30(44-24)37-23-34-29(35-37)28(32)41/h3-4,6-7,9-10,12-13,15-16,23-24,26-27,30,39-40H,2,5,8,11,14,17-22H2,1H3,(H2,32,41)(H,33,38)(H,42,43)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,26-,27-,30-/m1/s1
InChIKeyITAZZIKQZLMVNF-ILXBZBQGSA-N
XLogP3.01
TPSA193.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid with MolForge

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Related Compounds

1-[(2R,3R,4S)-5-[[[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-phenoxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 121329455
2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl]carbamic acid
CID 137025607
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methane
CID 161460881
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylmethoxypropanoate
CID 21345023
1-[(2R,3R,4S,5R)-5-[[2-[2-[bis[3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 24969862
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethenyl hexanoate
CID 174530772
[(2S,3R,4R,5S)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 98261455
ethane;1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 158456764

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid (CID 121317136) is [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid?
The InChIKey is ITAZZIKQZLMVNF-ILXBZBQGSA-N. The full InChI is InChI=1S/C31H46N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(38)33-20-21-36(31(42)43)22-24-26(39)27(40)30(44-24)37-23-34-29(35-37)28(32)41/h3-4,6-7,9-10,12-13,15-16,23-24,26-27,30,39-40H,2,5,8,11,14,17-22H2,1H3,(H2,32,41)(H,33,38)(H,42,43)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-,26-,27-,30-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid?
[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid has a molecular weight of 614.74 g/mol, XLogP of 3.01, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 121317136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).