[(19S)-10-[dimethyl(phenyl)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

C42H50N4O9Si — CID 142160561

IUPAC[(19S)-10-[dimethyl(phenyl)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
SMILESCC[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)c1ccccc1
InChIInChI=1S/C42H50N4O9Si/c1-10-42(53-33(47)17-14-20-43-38(50)54-40(2,3)4)30-22-32-34-28(23-46(32)36(48)29(30)24-52-37(42)49)35(56(8,9)26-15-12-11-13-16-26)27-21-25(18-19-31(27)45-34)44-39(51)55-41(5,6)7/h11-13,15-16,18-19,21-22H,10,14,17,20,23-24H2,1-9H3,(H,43,50)(H,44,51)/t42-/m0/s1
InChIKeyAPWZNEKQOQLLIN-WBCKFURZSA-N
MW782.97 g/mol
LogP6.11
Rot. Bonds9

About [(19S)-10-[dimethyl(phenyl)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(phenyl)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 142160561) has the molecular formula C42H50N4O9Si and a molecular weight of 782.97 g/mol. Its IUPAC name is [(19S)-10-[dimethyl(phenyl)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(phenyl)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 CID142160561
Molecular FormulaC42H50N4O9Si
Molecular Weight782.97 g/mol
Exact Mass782.33
IUPAC Name[(19S)-10-[dimethyl(phenyl)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
SMILESCC[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)c1ccccc1
InChIInChI=1S/C42H50N4O9Si/c1-10-42(53-33(47)17-14-20-43-38(50)54-40(2,3)4)30-22-32-34-28(23-46(32)36(48)29(30)24-52-37(42)49)35(56(8,9)26-15-12-11-13-16-26)27-21-25(18-19-31(27)45-34)44-39(51)55-41(5,6)7/h11-13,15-16,18-19,21-22H,10,14,17,20,23-24H2,1-9H3,(H,43,50)(H,44,51)/t42-/m0/s1
InChIKeyAPWZNEKQOQLLIN-WBCKFURZSA-N
XLogP6.11
TPSA164.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[(19S)-10-[dimethyl(phenyl)silyl]-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160463
[10-[dimethyl(phenyl)silyl]-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160428
[(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
[19-ethyl-10-[ethyl(dimethyl)silyl]-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70133872
[10-[dimethyl(prop-2-enyl)silyl]-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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142160543
[10-[tert-butyl(dimethyl)silyl]-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142160511
[(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] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69412201
[7-acetyloxy-10-[dimethyl(3-methylbutan-2-yl)silyl]-19-ethyl-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 70136765
[10-[dimethyl(propyl)silyl]-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 142160479
[10-[benzyl(dimethyl)silyl]-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 142160510
(7-acetyloxy-19-ethyl-14,18-dioxo-10-trimethylsilyl-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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70150956
[(19S)-10-[butyl(dimethyl)-λ4-sulfanyl]-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] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142160622

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[dimethyl(phenyl)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(phenyl)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 142160561) is [(19S)-10-[dimethyl(phenyl)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(phenyl)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(phenyl)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)c1ccccc1.
What is the InChIKey of [(19S)-10-[dimethyl(phenyl)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 APWZNEKQOQLLIN-WBCKFURZSA-N. The full InChI is InChI=1S/C42H50N4O9Si/c1-10-42(53-33(47)17-14-20-43-38(50)54-40(2,3)4)30-22-32-34-28(23-46(32)36(48)29(30)24-52-37(42)49)35(56(8,9)26-15-12-11-13-16-26)27-21-25(18-19-31(27)45-34)44-39(51)55-41(5,6)7/h11-13,15-16,18-19,21-22H,10,14,17,20,23-24H2,1-9H3,(H,43,50)(H,44,51)/t42-/m0/s1.
What are the key properties of [(19S)-10-[dimethyl(phenyl)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(phenyl)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 782.97 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10-[dimethyl(phenyl)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 142160561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).