5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C96H167N9O32S2 — CID 158011038

About 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 158011038) has the molecular formula C96H167N9O32S2 and a molecular weight of 2023.56 g/mol. Its IUPAC name is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

Molecular Properties

• Compound Name: 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• PubChem CID: 158011038
• Molecular Formula: C96H167N9O32S2
• Molecular Weight: 2023.56 g/mol
• Exact Mass: 2022.12
• IUPAC Name: 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NC(C)C(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCSSc1ccccn1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC
• InChI: InChI=1S/C58H99N7O15.C19H30N2O6S2.C12H22O7.C7H16O4/c1-16-38(7)52(64(12)57(73)50(36(3)4)62-56(72)51(37(5)6)63(10)11)45(75-13)33-47(68)65-30-22-26-44(65)53(77-15)39(8)54(70)61-43(32-41-24-19-18-20-25-41)55(71)59-29-23-31-78-58(74)40(9)60-46(67)27-21-28-48(69)79-35-49(76-14)80-42(17-2)34-66;1-3-15(13-22)27-19(25-2)14-26-18(24)9-6-7-16(23)20-11-12-28-29-17-8-4-5-10-21-17;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h18-20,24-25,36-40,42-45,49-53,66H,16-17,21-23,26-35H2,1-15H3,(H,59,71)(H,60,67)(H,61,70)(H,62,72);4-5,8,10,15,19,22H,3,6-7,9,11-14H2,1-2H3,(H,20,23);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t38-,39+,40?,42?,43-,44-,45+,49?,50+,51-,52-,53+;;;/m0.../s1
• InChIKey: FEWRKJJEMRWNIB-AAMFYRKASA-N
• XLogP: 6.08
• TPSA: 538.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 71
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.56
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The IUPAC name of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 158011038) is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

What is the SMILES notation for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The canonical SMILES for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)NC(C)C(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)CCCC(=O)NCCSSc1ccccn1)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.

What is the InChIKey of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The InChIKey is FEWRKJJEMRWNIB-AAMFYRKASA-N. The full InChI is InChI=1S/C58H99N7O15.C19H30N2O6S2.C12H22O7.C7H16O4/c1-16-38(7)52(64(12)57(73)50(36(3)4)62-56(72)51(37(5)6)63(10)11)45(75-13)33-47(68)65-30-22-26-44(65)53(77-15)39(8)54(70)61-43(32-41-24-19-18-20-25-41)55(71)59-29-23-31-78-58(74)40(9)60-46(67)27-21-28-48(69)79-35-49(76-14)80-42(17-2)34-66;1-3-15(13-22)27-19(25-2)14-26-18(24)9-6-7-16(23)20-11-12-28-29-17-8-4-5-10-21-17;1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15;1-3-6(4-8)11-7(5-9)10-2/h18-20,24-25,36-40,42-45,49-53,66H,16-17,21-23,26-35H2,1-15H3,(H,59,71)(H,60,67)(H,61,70)(H,62,72);4-5,8,10,15,19,22H,3,6-7,9,11-14H2,1-2H3,(H,20,23);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t38-,39+,40?,42?,43-,44-,45+,49?,50+,51-,52-,53+;;;/m0.../s1.

What are the key properties of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 2023.56 g/mol, XLogP of 6.08, 71 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-oxo-5-[2-(pyridin-2-yldisulfanyl)ethylamino]pentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 158011038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).