(2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)

C64H108N12O23S3 — CID 159628619

IUPAC(2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@H](C)C(=O)O.CCCC(=O)O[C@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C20H34N4O6S.C13H24N4O3S.C7H12O4.C4H4O4/c2*1-6-7-16(25)29-14(2)19(26)30-15(12-21-20(3,4)5)13-28-18-17(22-31-23-18)24-8-10-27-11-9-24;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;1-3-4-6(8)11-5(2)7(9)10;5-3(6)1-2-4(7)8/h2*14-15,21H,6-13H2,1-5H3;10,14,18H,4-9H2,1-3H3;5H,3-4H2,1-2H3,(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*14-,15+;10-;5-;/m1101./s1
InChIKeyPNHKCPKHSSRPHR-WRTAJPCMSA-N
MW1509.83 g/mol
LogP4.59
Rot. Bonds34

About (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)

(2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate) (PubChem CID 159628619) has the molecular formula C64H108N12O23S3 and a molecular weight of 1509.83 g/mol. Its IUPAC name is (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate).

Molecular Properties

Compound Name(2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)
PubChem CID159628619
Molecular FormulaC64H108N12O23S3
Molecular Weight1509.83 g/mol
Exact Mass1508.68
IUPAC Name(2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)
SMILESCC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@H](C)C(=O)O.CCCC(=O)O[C@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/2C20H34N4O6S.C13H24N4O3S.C7H12O4.C4H4O4/c2*1-6-7-16(25)29-14(2)19(26)30-15(12-21-20(3,4)5)13-28-18-17(22-31-23-18)24-8-10-27-11-9-24;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;1-3-4-6(8)11-5(2)7(9)10;5-3(6)1-2-4(7)8/h2*14-15,21H,6-13H2,1-5H3;10,14,18H,4-9H2,1-3H3;5H,3-4H2,1-2H3,(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*14-,15+;10-;5-;/m1101./s1
InChIKeyPNHKCPKHSSRPHR-WRTAJPCMSA-N
XLogP4.59
TPSA442.16 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.83
LogP ≤ 54.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate) with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate)
CID 160577870
[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-acetyloxypropanoate;[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-hydroxypropanoate;[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate
CID 161269084
[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride
CID 142437723
[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] (2S)-2-ethylsulfanylcarbonyloxypropanoate
CID 155010791
4-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 54070841
N-[2,3-bis[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-2-methylpropan-2-amine;but-2-enedioic acid
CID 171370713
[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-hydroxypropanoate;[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 162132884
(Z)-but-2-enedioic acid;[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] benzoate
CID 45267146
5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate
CID 166812209
(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 42613761
(E)-4-benzoyloxy-4-oxobut-2-enoic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
CID 88622524
[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-prop-2-ynylpent-4-ynoate
CID 118634051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)?
The IUPAC name of (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate) (CID 159628619) is (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate).
What is the SMILES notation for (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)?
The canonical SMILES for (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate) is CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@H](C)C(=O)O.CCCC(=O)O[C@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)?
The InChIKey is PNHKCPKHSSRPHR-WRTAJPCMSA-N. The full InChI is InChI=1S/2C20H34N4O6S.C13H24N4O3S.C7H12O4.C4H4O4/c2*1-6-7-16(25)29-14(2)19(26)30-15(12-21-20(3,4)5)13-28-18-17(22-31-23-18)24-8-10-27-11-9-24;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;1-3-4-6(8)11-5(2)7(9)10;5-3(6)1-2-4(7)8/h2*14-15,21H,6-13H2,1-5H3;10,14,18H,4-9H2,1-3H3;5H,3-4H2,1-2H3,(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*14-,15+;10-;5-;/m1101./s1.
What are the key properties of (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate)?
(2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate) has a molecular weight of 1509.83 g/mol, XLogP of 4.59, 34 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butanoyloxypropanoic acid;(Z)-but-2-enedioic acid;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;bis([(2R)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate) is sourced from PubChem (CID 159628619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).