[(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C41H56N4O9Si — CID 142160425

About [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 142160425) has the molecular formula C41H56N4O9Si and a molecular weight of 777.00 g/mol. Its IUPAC name is [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 142160425
• Molecular Formula: C41H56N4O9Si
• Molecular Weight: 777.00 g/mol
• Exact Mass: 776.38
• IUPAC Name: [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC[C@@]1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)OC(C)(C)C)cc1c2[Si](C)(C)C(C)C(C)C
• InChI: InChI=1S/C41H56N4O9Si/c1-13-41(52-32(46)15-14-18-42-37(49)53-39(5,6)7)29-20-31-33-27(21-45(31)35(47)28(29)22-51-36(41)48)34(55(11,12)24(4)23(2)3)26-19-25(16-17-30(26)44-33)43-38(50)54-40(8,9)10/h16-17,19-20,23-24H,13-15,18,21-22H2,1-12H3,(H,42,49)(H,43,50)/t24?,41-/m0/s1
• InChIKey: APTSYXFHEMZRSV-ZBKAVKHMSA-N
• XLogP: 7.24
• TPSA: 164.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.00
LogP ≤ 5	7.24
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 [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 142160425) is [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@@]1(OC(=O)CCCNC(=O)OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)OC(C)(C)C)cc1c2[Si](C)(C)C(C)C(C)C.

What is the InChIKey of [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is APTSYXFHEMZRSV-ZBKAVKHMSA-N. The full InChI is InChI=1S/C41H56N4O9Si/c1-13-41(52-32(46)15-14-18-42-37(49)53-39(5,6)7)29-20-31-33-27(21-45(31)35(47)28(29)22-51-36(41)48)34(55(11,12)24(4)23(2)3)26-19-25(16-17-30(26)44-33)43-38(50)54-40(8,9)10/h16-17,19-20,23-24H,13-15,18,21-22H2,1-12H3,(H,42,49)(H,43,50)/t24?,41-/m0/s1.

What are the key properties of [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 777.00 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[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),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 142160425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).