(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)

C91H144N12O41S3 — CID 160577870

About (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)

(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) (PubChem CID 160577870) has the molecular formula C91H144N12O41S3 and a molecular weight of 2158.40 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 160577870
• Molecular Formula: C91H144N12O41S3
• Molecular Weight: 2158.40 g/mol
• Exact Mass: 2156.87
• IUPAC Name: (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)
• SMILES: CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=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](C)C(=O)O[C@@H](C)C(=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](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/2C29H46N4O12S.C16H24O10.C13H24N4O3S.C4H4O4/c2*1-9-10-22(34)41-17(2)25(35)42-18(3)26(36)43-19(4)27(37)44-20(5)28(38)45-21(15-30-29(6,7)8)16-40-24-23(31-46-32-24)33-11-13-39-14-12-33;1-6-7-12(17)23-9(3)14(20)25-11(5)16(22)26-10(4)15(21)24-8(2)13(18)19;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h2*17-21,30H,9-16H2,1-8H3;8-11H,6-7H2,1-5H3,(H,18,19);10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*17-,18-,19-,20-,21-;8-,9+,10-,11-;10-;/m0010./s1
• InChIKey: HVWWKUUCZJHXFJ-HDQKKJFDSA-N
• XLogP: 3.97
• TPSA: 678.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 53
• Rotatable Bonds: 52
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.40
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1.CCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=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](C)C(=O)O[C@@H](C)C(=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](C)C(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (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)?

The InChIKey is HVWWKUUCZJHXFJ-HDQKKJFDSA-N. The full InChI is InChI=1S/2C29H46N4O12S.C16H24O10.C13H24N4O3S.C4H4O4/c2*1-9-10-22(34)41-17(2)25(35)42-18(3)26(36)43-19(4)27(37)44-20(5)28(38)45-21(15-30-29(6,7)8)16-40-24-23(31-46-32-24)33-11-13-39-14-12-33;1-6-7-12(17)23-9(3)14(20)25-11(5)16(22)26-10(4)15(21)24-8(2)13(18)19;1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h2*17-21,30H,9-16H2,1-8H3;8-11H,6-7H2,1-5H3,(H,18,19);10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;;;2-1-/t2*17-,18-,19-,20-,21-;8-,9+,10-,11-;10-;/m0010./s1.

What are the key properties of (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)?

(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) has a molecular weight of 2158.40 g/mol, XLogP of 3.97, 52 rotatable bonds, 7 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 160577870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).