[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C32H37N3O7Si — CID 142160474

IUPAC[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=CC[Si](C)(C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N3O7Si/c1-8-14-43(6,7)27-19-12-10-11-13-23(19)34-26-20(27)17-35-24(26)15-22-21(28(35)37)18-40-29(38)32(22,9-2)41-25(36)16-33-30(39)42-31(3,4)5/h8,10-13,15H,1,9,14,16-18H2,2-7H3,(H,33,39)/t32-/m0/s1
InChIKeyZSBGDKJWDXFNIX-YTTGMZPUSA-N
MW603.75 g/mol
LogP4.26
Rot. Bonds7

About [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 142160474) has the molecular formula C32H37N3O7Si and a molecular weight of 603.75 g/mol. Its IUPAC name is [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID142160474
Molecular FormulaC32H37N3O7Si
Molecular Weight603.75 g/mol
Exact Mass603.24
IUPAC Name[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=CC[Si](C)(C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N3O7Si/c1-8-14-43(6,7)27-19-12-10-11-13-23(19)34-26-20(27)17-35-24(26)15-22-21(28(35)37)18-40-29(38)32(22,9-2)41-25(36)16-33-30(39)42-31(3,4)5/h8,10-13,15H,1,9,14,16-18H2,2-7H3,(H,33,39)/t32-/m0/s1
InChIKeyZSBGDKJWDXFNIX-YTTGMZPUSA-N
XLogP4.26
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

[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-[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
[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-[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
[10-[dimethyl(2-methylpropyl)silyl]-19-ethyl-7-hydroxy-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70150058
[(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
[7-acetyloxy-10-[ethenyl(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(9),5,7,10,15(20)-heptaen-19-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70135041
[(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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
CID 142160416
CID 142160416
(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

Frequently Asked Questions

What is the IUPAC name of [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 142160474) is [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C=CC[Si](C)(C)c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is ZSBGDKJWDXFNIX-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37N3O7Si/c1-8-14-43(6,7)27-19-12-10-11-13-23(19)34-26-20(27)17-35-24(26)15-22-21(28(35)37)18-40-29(38)32(22,9-2)41-25(36)16-33-30(39)42-31(3,4)5/h8,10-13,15H,1,9,14,16-18H2,2-7H3,(H,33,39)/t32-/m0/s1.
What are the key properties of [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 603.75 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-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] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 142160474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).