[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate

C34H40N4O11 — CID 118014315

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate (PubChem CID 118014315) has the molecular formula C34H40N4O11 and a molecular weight of 680.71 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate
• PubChem CID: 118014315
• Molecular Formula: C34H40N4O11
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.27
• IUPAC Name: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate
• SMILES: CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)OC
• InChI: InChI=1S/C34H40N4O11/c1-5-22(16-39)48-28(45-4)18-47-33(44)35-12-11-27(40)36-19(3)31(42)49-34(6-2)24-14-26-29-21(13-20-9-7-8-10-25(20)37-29)15-38(26)30(41)23(24)17-46-32(34)43/h7-10,13-14,19,22,28,39H,5-6,11-12,15-18H2,1-4H3,(H,35,44)(H,36,40)/t19-,22?,28?,34-/m0/s1
• InChIKey: ZQPSAYWZSWMMNL-YTCBMJRMSA-N
• XLogP: 2.01
• TPSA: 193.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate (CID 118014315) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate.

What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate is CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)OC.

What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

The InChIKey is ZQPSAYWZSWMMNL-YTCBMJRMSA-N. The full InChI is InChI=1S/C34H40N4O11/c1-5-22(16-39)48-28(45-4)18-47-33(44)35-12-11-27(40)36-19(3)31(42)49-34(6-2)24-14-26-29-21(13-20-9-7-8-10-25(20)37-29)15-38(26)30(41)23(24)17-46-32(34)43/h7-10,13-14,19,22,28,39H,5-6,11-12,15-18H2,1-4H3,(H,35,44)(H,36,40)/t19-,22?,28?,34-/m0/s1.

What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate?

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate has a molecular weight of 680.71 g/mol, XLogP of 2.01, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]propanoate is sourced from PubChem (CID 118014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).