[16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C40H54N4O9Si — CID 70135614

About [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70135614) has the molecular formula C40H54N4O9Si and a molecular weight of 762.98 g/mol. Its IUPAC name is [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 70135614
• Molecular Formula: C40H54N4O9Si
• Molecular Weight: 762.98 g/mol
• Exact Mass: 762.37
• IUPAC Name: [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCC1(OC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC([Si](C)(C)C(C)C(C)C)c2c1cc1n(c2=O)Cc2cc3cc(NC(=O)OC(C)(C)C)ccc3nc2-1
• InChI: InChI=1S/C40H54N4O9Si/c1-13-40(51-30(45)16-17-41-36(48)52-38(5,6)7)27-20-29-32-25(18-24-19-26(14-15-28(24)43-32)42-37(49)53-39(8,9)10)21-44(29)33(46)31(27)34(50-35(40)47)54(11,12)23(4)22(2)3/h14-15,18-20,22-23,34H,13,16-17,21H2,1-12H3,(H,41,48)(H,42,49)
• InChIKey: HXTGQJYYWZCMJB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 164.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.98
LogP ≤ 5	7.73
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70135614) is [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC1(OC(=O)CCNC(=O)OC(C)(C)C)C(=O)OC([Si](C)(C)C(C)C(C)C)c2c1cc1n(c2=O)Cc2cc3cc(NC(=O)OC(C)(C)C)ccc3nc2-1.

What is the InChIKey of [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is HXTGQJYYWZCMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O9Si/c1-13-40(51-30(45)16-17-41-36(48)52-38(5,6)7)27-20-29-32-25(18-24-19-26(14-15-28(24)43-32)42-37(49)53-39(8,9)10)21-44(29)33(46)31(27)34(50-35(40)47)54(11,12)23(4)22(2)3/h14-15,18-20,22-23,34H,13,16-17,21H2,1-12H3,(H,41,48)(H,42,49).

What are the key properties of [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 762.98 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-14,18-dioxo-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70135614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).