5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C57H87N3O22 — CID 162118679

About 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 162118679) has the molecular formula C57H87N3O22 and a molecular weight of 1166.32 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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• PubChem CID: 162118679
• Molecular Formula: C57H87N3O22
• Molecular Weight: 1166.32 g/mol
• Exact Mass: 1165.58
• IUPAC Name: 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(C)[C@H](C)NC(=O)CCCC(=O)OCC(OC)OC(CC)CO
• InChI: InChI=1S/C38H49N3O11.C12H22O7.C7H16O4/c1-7-24(18-42)51-34(48-6)20-49-33(45)12-10-11-32(44)39-21(4)22(5)52-38(9-3)29-16-31-35-27(17-41(31)36(46)28(29)19-50-37(38)47)25(8-2)26-15-23(43)13-14-30(26)40-35;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/h13-16,21-22,24,34,42-43H,7-12,17-20H2,1-6H3,(H,39,44);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t21-,22?,24?,34?,38-;;/m0../s1
• InChIKey: ZHCPOUNZROTHFG-ZBTUHNOOSA-N
• XLogP: 4.02
• TPSA: 345.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.32
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 162118679) is 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCCC(=O)O)OC.CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(C)[C@H](C)NC(=O)CCCC(=O)OCC(OC)OC(CC)CO.

What is the InChIKey of 5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The InChIKey is ZHCPOUNZROTHFG-ZBTUHNOOSA-N. The full InChI is InChI=1S/C38H49N3O11.C12H22O7.C7H16O4/c1-7-24(18-42)51-34(48-6)20-49-33(45)12-10-11-32(44)39-21(4)22(5)52-38(9-3)29-16-31-35-27(17-41(31)36(46)28(29)19-50-37(38)47)25(8-2)26-15-23(43)13-14-30(26)40-35;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/h13-16,21-22,24,34,42-43H,7-12,17-20H2,1-6H3,(H,39,44);9,12-13H,3-8H2,1-2H3,(H,14,15);6-9H,3-5H2,1-2H3/t21-,22?,24?,34?,38-;;/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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 1166.32 g/mol, XLogP of 4.02, 34 rotatable bonds, 7 hydrogen bond donors, and 23 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-[[(2S)-3-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]butan-2-yl]amino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 162118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).