[(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C76H135N7O27 — CID 162007677

About [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

[(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 162007677) has the molecular formula C76H135N7O27 and a molecular weight of 1578.94 g/mol. Its IUPAC name is [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

Molecular Properties

• Compound Name: [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• PubChem CID: 162007677
• Molecular Formula: C76H135N7O27
• Molecular Weight: 1578.94 g/mol
• Exact Mass: 1577.94
• IUPAC Name: [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;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)O[C@@H](C)C(=O)O[C@H](C)CNC(=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
• InChI: InChI=1S/C57H97N7O16.C12H22O7.C7H16O4/c1-17-36(7)50(63(13)55(71)48(34(3)4)61-54(70)49(35(5)6)62(11)12)44(74-14)30-45(66)64-28-22-25-43(64)51(76-16)38(9)52(68)60-42(29-40-23-20-19-21-24-40)53(69)59-31-37(8)78-56(72)39(10)79-46(67)26-27-58-57(73)77-33-47(75-15)80-41(18-2)32-65;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/h19-21,23-24,34-39,41-44,47-51,65H,17-18,22,25-33H2,1-16H3,(H,58,73)(H,59,69)(H,60,68)(H,61,70);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t36-,37+,38+,39-,41?,42-,43-,44+,47?,48-,49-,50-,51+;;/m0../s1
• InChIKey: YTBATIKNILCARC-HNBMCVNQSA-N
• XLogP: 3.50
• TPSA: 440.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 53
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.94
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The IUPAC name of [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 162007677) is [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;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 [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The canonical SMILES for [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;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)O[C@@H](C)C(=O)O[C@H](C)CNC(=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.

What is the InChIKey of [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The InChIKey is YTBATIKNILCARC-HNBMCVNQSA-N. The full InChI is InChI=1S/C57H97N7O16.C12H22O7.C7H16O4/c1-17-36(7)50(63(13)55(71)48(34(3)4)61-54(70)49(35(5)6)62(11)12)44(74-14)30-45(66)64-28-22-25-43(64)51(76-16)38(9)52(68)60-42(29-40-23-20-19-21-24-40)53(69)59-31-37(8)78-56(72)39(10)79-46(67)26-27-58-57(73)77-33-47(75-15)80-41(18-2)32-65;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/h19-21,23-24,34-39,41-44,47-51,65H,17-18,22,25-33H2,1-16H3,(H,58,73)(H,59,69)(H,60,68)(H,61,70);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t36-,37+,38+,39-,41?,42-,43-,44+,47?,48-,49-,50-,51+;;/m0../s1.

What are the key properties of [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

[(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 1578.94 g/mol, XLogP of 3.50, 53 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(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]propan-2-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyloxy]propanoate;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 162007677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).