tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate

C30H42N8O5Si — CID 176808029

IUPACtert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate
SMILESC[C@@H]1COCc2cc(cc3c2cnn3COCC[Si](C)(C)C)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C30H42N8O5Si/c1-19-16-42-17-20-11-21(12-23-22(20)14-32-37(23)18-41-9-10-44(6,7)8)34-26-13-24(36(5)29(40)43-30(2,3)4)27-31-15-25(28(39)33-19)38(27)35-26/h11-15,19H,9-10,16-18H2,1-8H3,(H,33,39)(H,34,35)/t19-/m1/s1
InChIKeyLDLLVZREKGOMEE-LJQANCHMSA-N
MW622.80 g/mol
LogP5.15
Rot. Bonds6

About tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate

tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate (PubChem CID 176808029) has the molecular formula C30H42N8O5Si and a molecular weight of 622.80 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate
PubChem CID176808029
Molecular FormulaC30H42N8O5Si
Molecular Weight622.80 g/mol
Exact Mass622.30
IUPAC Nametert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate
SMILESC[C@@H]1COCc2cc(cc3c2cnn3COCC[Si](C)(C)C)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C30H42N8O5Si/c1-19-16-42-17-20-11-21(12-23-22(20)14-32-37(23)18-41-9-10-44(6,7)8)34-26-13-24(36(5)29(40)43-30(2,3)4)27-31-15-25(28(39)33-19)38(27)35-26/h11-15,19H,9-10,16-18H2,1-8H3,(H,33,39)(H,34,35)/t19-/m1/s1
InChIKeyLDLLVZREKGOMEE-LJQANCHMSA-N
XLogP5.15
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate
CID 169191414
tert-butyl N-[(14R)-14-(hydroxymethyl)-7-methyl-16-oxo-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
CID 176808028
tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
CID 169191250
tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
CID 155114825
4-ethyl-6-fluoro-11-methyl-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
CID 164983869
tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-16-one
CID 164959080
tert-butyl N-[3,3-dimethyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-N-methylcarbamate
CID 171424116
tert-butyl N-[[4-[10-oxo-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]cyclohexyl]methyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 90335904
4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
CID 169191217
tert-butyl N-[(3R,5S)-5-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86666961
2-[(6-bromo-4-chloroindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 177341411
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate (CID 176808029) is tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate is C[C@@H]1COCc2cc(cc3c2cnn3COCC[Si](C)(C)C)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1.
What is the InChIKey of tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate?
The InChIKey is LDLLVZREKGOMEE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H42N8O5Si/c1-19-16-42-17-20-11-21(12-23-22(20)14-32-37(23)18-41-9-10-44(6,7)8)34-26-13-24(36(5)29(40)43-30(2,3)4)27-31-15-25(28(39)33-19)38(27)35-26/h11-15,19H,9-10,16-18H2,1-8H3,(H,33,39)(H,34,35)/t19-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate?
tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate has a molecular weight of 622.80 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate is sourced from PubChem (CID 176808029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).