3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C78H140N8O26 — CID 162217096

About 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 162217096) has the molecular formula C78H140N8O26 and a molecular weight of 1606.01 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• PubChem CID: 162217096
• Molecular Formula: C78H140N8O26
• Molecular Weight: 1606.01 g/mol
• Exact Mass: 1604.99
• IUPAC Name: 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@H](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)C(C)C)OC
• InChI: InChI=1S/C59H102N8O15.C12H22O7.C7H16O4/c1-17-39(9)52(66(13)57(74)49(36(3)4)64-56(73)51(38(7)8)65(11)12)45(77-14)33-47(70)67-30-22-26-44(67)53(79-16)40(10)54(71)62-43(32-41-24-20-19-21-25-41)55(72)60-28-23-31-80-58(75)50(37(5)6)63-46(69)27-29-61-59(76)81-35-48(78-15)82-42(18-2)34-68;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/h19-21,24-25,36-40,42-45,48-53,68H,17-18,22-23,26-35H2,1-16H3,(H,60,72)(H,61,76)(H,62,71)(H,63,69)(H,64,73);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t39-,40+,42?,43-,44-,45+,48?,49-,50-,51-,52-,53+;;/m0../s1
• InChIKey: ZTPSVELYXRJTBB-QIHRZVQJSA-N
• XLogP: 3.71
• TPSA: 443.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.01
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The IUPAC name of 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 162217096) is 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

What is the SMILES notation for 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The canonical SMILES for 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@H](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)C(C)C)OC.

What is the InChIKey of 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The InChIKey is ZTPSVELYXRJTBB-QIHRZVQJSA-N. The full InChI is InChI=1S/C59H102N8O15.C12H22O7.C7H16O4/c1-17-39(9)52(66(13)57(74)49(36(3)4)64-56(73)51(38(7)8)65(11)12)45(77-14)33-47(70)67-30-22-26-44(67)53(79-16)40(10)54(71)62-43(32-41-24-20-19-21-25-41)55(72)60-28-23-31-80-58(75)50(37(5)6)63-46(69)27-29-61-59(76)81-35-48(78-15)82-42(18-2)34-68;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/h19-21,24-25,36-40,42-45,48-53,68H,17-18,22-23,26-35H2,1-16H3,(H,60,72)(H,61,76)(H,62,71)(H,63,69)(H,64,73);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t39-,40+,42?,43-,44-,45+,48?,49-,50-,51-,52-,53+;;/m0../s1.

What are the key properties of 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 1606.01 g/mol, XLogP of 3.71, 55 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-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]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 162217096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).