tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate

C29H43N5O6Si — CID 140633548

IUPACtert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)/C=C\C[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C
InChIInChI=1S/C29H43N5O6Si/c1-19-10-9-11-22(33-28(37)40-29(2,3)4)25-31-24(17-34(25)18-39-14-15-41(6,7)8)21-13-12-20(30-27(36)38-5)16-23(21)32-26(19)35/h9-10,12-13,16-17,19,22H,11,14-15,18H2,1-8H3,(H,30,36)(H,32,35)(H,33,37)/b10-9-/t19-,22+/m1/s1
InChIKeyAQFVOCFGGYFJLV-JNPPNQCASA-N
MW585.78 g/mol
LogP6.14
Rot. Bonds7

About tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate

tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate (PubChem CID 140633548) has the molecular formula C29H43N5O6Si and a molecular weight of 585.78 g/mol. Its IUPAC name is tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate
PubChem CID140633548
Molecular FormulaC29H43N5O6Si
Molecular Weight585.78 g/mol
Exact Mass585.30
IUPAC Nametert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)/C=C\C[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C
InChIInChI=1S/C29H43N5O6Si/c1-19-10-9-11-22(33-28(37)40-29(2,3)4)25-31-24(17-34(25)18-39-14-15-41(6,7)8)21-13-12-20(30-27(36)38-5)16-23(21)32-26(19)35/h9-10,12-13,16-17,19,22H,11,14-15,18H2,1-8H3,(H,30,36)(H,32,35)(H,33,37)/b10-9-/t19-,22+/m1/s1
InChIKeyAQFVOCFGGYFJLV-JNPPNQCASA-N
XLogP6.14
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(10S,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate
CID 140633547
[(12E,15S)-5-(methoxycarbonylamino)-11-methyl-9-oxo-17-(2-trimethylsilylethoxymethyl)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]carbamic acid
CID 90200164
tert-butyl N-[(14S)-5-(methoxycarbonylamino)-9-oxo-16-(2-trimethylsilylethoxymethyl)-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
CID 123263810
tert-butyl N-[(10R,14S)-5-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-14-yl]carbamate
CID 140649385
methyl N-[(10R,14S)-14-amino-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
CID 90200568
methyl (14S)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(2,2,2-trifluoroacetyl)-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-9-carboxylate
CID 123484435
tert-butyl N-[16-(2-trimethylsilylethoxymethyl)-8-oxa-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,11,15(18)-hexaen-14-yl]carbamate
CID 71073389
tert-butyl N-[1-[4-[2-bromo-4-(methoxycarbonylamino)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]carbamate
CID 77183760
tert-butyl N-[(10R,11E,14S)-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 121262952
tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 118287618
tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 131736625
tert-butyl N-[(10R,11Z,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 140680609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate (CID 140633548) is tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)/C=C\C[C@H](NC(=O)OC(C)(C)C)c1nc-2cn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate?
The InChIKey is AQFVOCFGGYFJLV-JNPPNQCASA-N. The full InChI is InChI=1S/C29H43N5O6Si/c1-19-10-9-11-22(33-28(37)40-29(2,3)4)25-31-24(17-34(25)18-39-14-15-41(6,7)8)21-13-12-20(30-27(36)38-5)16-23(21)32-26(19)35/h9-10,12-13,16-17,19,22H,11,14-15,18H2,1-8H3,(H,30,36)(H,32,35)(H,33,37)/b10-9-/t19-,22+/m1/s1.
What are the key properties of tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate?
tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate has a molecular weight of 585.78 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(10R,11Z,14S)-5-(methoxycarbonylamino)-10-methyl-9-oxo-16-(2-trimethylsilylethoxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15(18)-hexaen-14-yl]carbamate is sourced from PubChem (CID 140633548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).