(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

C28H44N6O9S — CID 70501442

IUPAC(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H24N4O3S.C11H16N2O2.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;5,7-8,10H,3-4,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t10-;8-,10-;/m00./s1
InChIKeyFDVREWHBJIXLMB-QDFUQNSFSA-N
MW640.76 g/mol
LogP1.38
Rot. Bonds11

About (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one

(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one (PubChem CID 70501442) has the molecular formula C28H44N6O9S and a molecular weight of 640.76 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
PubChem CID70501442
Molecular FormulaC28H44N6O9S
Molecular Weight640.76 g/mol
Exact Mass640.29
IUPAC Name(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H24N4O3S.C11H16N2O2.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;5,7-8,10H,3-4,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t10-;8-,10-;/m00./s1
InChIKeyFDVREWHBJIXLMB-QDFUQNSFSA-N
XLogP1.38
TPSA198.46 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The IUPAC name of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one (CID 70501442) is (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The canonical SMILES for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one is CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
The InChIKey is FDVREWHBJIXLMB-QDFUQNSFSA-N. The full InChI is InChI=1S/C13H24N4O3S.C11H16N2O2.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;5,7-8,10H,3-4,6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1-/t10-;8-,10-;/m00./s1.
What are the key properties of (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one?
(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one has a molecular weight of 640.76 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one is sourced from PubChem (CID 70501442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).