[(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

C26H37N5O6Si — CID 90200164

IUPAC[(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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC(C)/C=C/C[C@H](NC(=O)O)c1nc-2cn1COCC[Si](C)(C)C
InChIInChI=1S/C26H37N5O6Si/c1-17-7-6-8-20(30-25(33)34)24-29-22(15-31(24)16-37-11-12-38(3,4)5)19-10-9-18(27-26(35)36-2)14-21(19)28-23(32)13-17/h6-7,9-10,14-15,17,20,30H,8,11-13,16H2,1-5H3,(H,27,35)(H,28,32)(H,33,34)/b7-6+/t17?,20-/m0/s1
InChIKeyKIWYQPIBUVYOQH-KDPXJAPSSA-N
MW543.70 g/mol
LogP5.27
Rot. Bonds7

About [(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

[(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 (PubChem CID 90200164) has the molecular formula C26H37N5O6Si and a molecular weight of 543.70 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90200164
Molecular FormulaC26H37N5O6Si
Molecular Weight543.70 g/mol
Exact Mass543.25
IUPAC Name[(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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC(C)/C=C/C[C@H](NC(=O)O)c1nc-2cn1COCC[Si](C)(C)C
InChIInChI=1S/C26H37N5O6Si/c1-17-7-6-8-20(30-25(33)34)24-29-22(15-31(24)16-37-11-12-38(3,4)5)19-10-9-18(27-26(35)36-2)14-21(19)28-23(32)13-17/h6-7,9-10,14-15,17,20,30H,8,11-13,16H2,1-5H3,(H,27,35)(H,28,32)(H,33,34)/b7-6+/t17?,20-/m0/s1
InChIKeyKIWYQPIBUVYOQH-KDPXJAPSSA-N
XLogP5.27
TPSA143.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)Nc1ccc2c(c1)NC(=O)CC(C)/C=C/C[C@H](NC(=O)O)c1nc-2cn1COCC[Si](C)(C)C.
What is the InChIKey of [(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?
The InChIKey is KIWYQPIBUVYOQH-KDPXJAPSSA-N. The full InChI is InChI=1S/C26H37N5O6Si/c1-17-7-6-8-20(30-25(33)34)24-29-22(15-31(24)16-37-11-12-38(3,4)5)19-10-9-18(27-26(35)36-2)14-21(19)28-23(32)13-17/h6-7,9-10,14-15,17,20,30H,8,11-13,16H2,1-5H3,(H,27,35)(H,28,32)(H,33,34)/b7-6+/t17?,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 543.70 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90200164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).