3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate

C74H133N9O26 — CID 159652735

About 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate

3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate (PubChem CID 159652735) has the molecular formula C74H133N9O26 and a molecular weight of 1564.91 g/mol. Its IUPAC name is 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate.

Molecular Properties

• Compound Name: 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate
• PubChem CID: 159652735
• Molecular Formula: C74H133N9O26
• Molecular Weight: 1564.91 g/mol
• Exact Mass: 1563.94
• IUPAC Name: 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](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(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC
• InChI: InChI=1S/C56H96N8O15.C11H21NO7.C7H16O4/c1-15-36(7)49(63(11)54(71)48(35(5)6)62-53(70)47(57-10)34(3)4)43(74-12)31-45(67)64-28-20-24-42(64)50(76-14)37(8)51(68)61-41(30-39-22-18-17-19-23-39)52(69)58-26-21-29-77-55(72)38(9)60-44(66)25-27-59-56(73)78-33-46(75-13)79-40(16-2)32-65;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/h17-19,22-23,34-38,40-43,46-50,57,65H,15-16,20-21,24-33H2,1-14H3,(H,58,69)(H,59,73)(H,60,66)(H,61,68)(H,62,70);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-;;/m1../s1
• InChIKey: MRTXRHHFTWPBBR-AHQTVPRBSA-N
• XLogP: 2.14
• TPSA: 464.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.91
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	12
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-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

The IUPAC name of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate (CID 159652735) is 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate.

What is the SMILES notation for 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

The canonical SMILES for 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](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(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.

What is the InChIKey of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

The InChIKey is MRTXRHHFTWPBBR-AHQTVPRBSA-N. The full InChI is InChI=1S/C56H96N8O15.C11H21NO7.C7H16O4/c1-15-36(7)49(63(11)54(71)48(35(5)6)62-53(70)47(57-10)34(3)4)43(74-12)31-45(67)64-28-20-24-42(64)50(76-14)37(8)51(68)61-41(30-39-22-18-17-19-23-39)52(69)58-26-21-29-77-55(72)38(9)60-44(66)25-27-59-56(73)78-33-46(75-13)79-40(16-2)32-65;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/h17-19,22-23,34-38,40-43,46-50,57,65H,15-16,20-21,24-33H2,1-14H3,(H,58,69)(H,59,73)(H,60,66)(H,61,68)(H,62,70);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-;;/m1../s1.

What are the key properties of 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate has a molecular weight of 1564.91 g/mol, XLogP of 2.14, 53 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propyl (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate is sourced from PubChem (CID 159652735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).