[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C88H160N10O31S — CID 161125522

About [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 161125522) has the molecular formula C88H160N10O31S and a molecular weight of 1886.35 g/mol. Its IUPAC name is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• PubChem CID: 161125522
• Molecular Formula: C88H160N10O31S
• Molecular Weight: 1886.35 g/mol
• Exact Mass: 1885.10
• IUPAC Name: [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)N1CCCC1C(=O)O[C@@H](c1ccccc1)[C@@H](C)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(NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCSC)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC
• InChI: InChI=1S/C56H95N7O14.C14H28N2O6S.C11H21NO7.C7H16O4/c1-16-36(7)49(61(12)54(69)47(34(3)4)59-53(68)48(35(5)6)60(10)11)43(72-13)31-45(66)62-29-21-25-41(62)50(74-15)37(8)52(67)58-38(9)51(39-23-19-18-20-24-39)77-55(70)42-26-22-30-63(42)44(65)27-28-57-56(71)75-33-46(73-14)76-40(17-2)32-64;1-4-11(9-17)22-13(20-2)10-21-14(19)16-6-5-12(18)15-7-8-23-3;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2/h18-20,23-24,34-38,40-43,46-51,64H,16-17,21-22,25-33H2,1-15H3,(H,57,71)(H,58,67)(H,59,68);11,13,17H,4-10H2,1-3H3,(H,15,18)(H,16,19);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3/t36-,37+,38+,40?,41-,42?,43+,46?,47?,48-,49-,50+,51+;;;/m0.../s1
• InChIKey: ULMWKLVPKOODLD-XQKYHHEASA-N
• XLogP: 4.32
• TPSA: 523.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 61
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.35
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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 [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The IUPAC name of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 161125522) is [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

What is the SMILES notation for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The canonical SMILES for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)N1CCCC1C(=O)O[C@@H](c1ccccc1)[C@@H](C)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(NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCSC)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.

What is the InChIKey of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The InChIKey is ULMWKLVPKOODLD-XQKYHHEASA-N. The full InChI is InChI=1S/C56H95N7O14.C14H28N2O6S.C11H21NO7.C7H16O4/c1-16-36(7)49(61(12)54(69)47(34(3)4)59-53(68)48(35(5)6)60(10)11)43(72-13)31-45(66)62-29-21-25-41(62)50(74-15)37(8)52(67)58-38(9)51(39-23-19-18-20-24-39)77-55(70)42-26-22-30-63(42)44(65)27-28-57-56(71)75-33-46(73-14)76-40(17-2)32-64;1-4-11(9-17)22-13(20-2)10-21-14(19)16-6-5-12(18)15-7-8-23-3;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2/h18-20,23-24,34-38,40-43,46-51,64H,16-17,21-22,25-33H2,1-15H3,(H,57,71)(H,58,67)(H,59,68);11,13,17H,4-10H2,1-3H3,(H,15,18)(H,16,19);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3/t36-,37+,38+,40?,41-,42?,43+,46?,47?,48-,49-,50+,51+;;;/m0.../s1.

What are the key properties of [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 1886.35 g/mol, XLogP of 4.32, 61 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] 1-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoyl]pyrrolidine-2-carboxylate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-(2-methylsulfanylethylamino)-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 161125522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).