[19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C39H52N4O9Si — CID 70150736

About [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 70150736) has the molecular formula C39H52N4O9Si and a molecular weight of 748.95 g/mol. Its IUPAC name is [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 70150736
• Molecular Formula: C39H52N4O9Si
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.35
• IUPAC Name: [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CCC1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OC(CC[Si](C)(C)C)c2c1cc1n(c2=O)Cc2cc3cc(NC(=O)OC(C)(C)C)ccc3nc2-1
• InChI: InChI=1S/C39H52N4O9Si/c1-11-39(50-30(44)13-12-17-40-35(47)51-37(2,3)4)26-21-28-32-24(19-23-20-25(14-15-27(23)42-32)41-36(48)52-38(5,6)7)22-43(28)33(45)31(26)29(49-34(39)46)16-18-53(8,9)10/h14-15,19-21,29H,11-13,16-18,22H2,1-10H3,(H,40,47)(H,41,48)
• InChIKey: REYHLOOMVVKBRW-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 164.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 70150736) is [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OC(CC[Si](C)(C)C)c2c1cc1n(c2=O)Cc2cc3cc(NC(=O)OC(C)(C)C)ccc3nc2-1.

What is the InChIKey of [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is REYHLOOMVVKBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O9Si/c1-11-39(50-30(44)13-12-17-40-35(47)51-37(2,3)4)26-21-28-32-24(19-23-20-25(14-15-27(23)42-32)41-36(48)52-38(5,6)7)22-43(28)33(45)31(26)29(49-34(39)46)16-18-53(8,9)10/h14-15,19-21,29H,11-13,16-18,22H2,1-10H3,(H,40,47)(H,41,48).

What are the key properties of [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 748.95 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-16-(2-trimethylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 70150736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).