2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate

C33H45N5O8Si — CID 140753565

IUPAC2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
SMILESCN1C[C@H](NC(=O)OCc2ccccc2)C(=O)N(C)CC(=O)N2C[C@@H](NC(=O)OCC[Si](C)(C)C)C[C@H]2COc2cccc(c2)C1=O
InChIInChI=1S/C33H45N5O8Si/c1-36-19-28(35-33(43)46-21-23-10-7-6-8-11-23)31(41)37(2)20-29(39)38-18-25(34-32(42)44-14-15-47(3,4)5)17-26(38)22-45-27-13-9-12-24(16-27)30(36)40/h6-13,16,25-26,28H,14-15,17-22H2,1-5H3,(H,34,42)(H,35,43)/t25-,26-,28-/m0/s1
InChIKeyZXYLHOVOIUXIFC-NSVAZKTRSA-N
MW667.84 g/mol
LogP2.94
Rot. Bonds7

About 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate

2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate (PubChem CID 140753565) has the molecular formula C33H45N5O8Si and a molecular weight of 667.84 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
PubChem CID140753565
Molecular FormulaC33H45N5O8Si
Molecular Weight667.84 g/mol
Exact Mass667.30
IUPAC Name2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
SMILESCN1C[C@H](NC(=O)OCc2ccccc2)C(=O)N(C)CC(=O)N2C[C@@H](NC(=O)OCC[Si](C)(C)C)C[C@H]2COc2cccc(c2)C1=O
InChIInChI=1S/C33H45N5O8Si/c1-36-19-28(35-33(43)46-21-23-10-7-6-8-11-23)31(41)37(2)20-29(39)38-18-25(34-32(42)44-14-15-47(3,4)5)17-26(38)22-45-27-13-9-12-24(16-27)30(36)40/h6-13,16,25-26,28H,14-15,17-22H2,1-5H3,(H,34,42)(H,35,43)/t25-,26-,28-/m0/s1
InChIKeyZXYLHOVOIUXIFC-NSVAZKTRSA-N
XLogP2.94
TPSA146.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate (CID 140753565) is 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate is CN1C[C@H](NC(=O)OCc2ccccc2)C(=O)N(C)CC(=O)N2C[C@@H](NC(=O)OCC[Si](C)(C)C)C[C@H]2COc2cccc(c2)C1=O.
What is the InChIKey of 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate?
The InChIKey is ZXYLHOVOIUXIFC-NSVAZKTRSA-N. The full InChI is InChI=1S/C33H45N5O8Si/c1-36-19-28(35-33(43)46-21-23-10-7-6-8-11-23)31(41)37(2)20-29(39)38-18-25(34-32(42)44-14-15-47(3,4)5)17-26(38)22-45-27-13-9-12-24(16-27)30(36)40/h6-13,16,25-26,28H,14-15,17-22H2,1-5H3,(H,34,42)(H,35,43)/t25-,26-,28-/m0/s1.
What are the key properties of 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate?
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate has a molecular weight of 667.84 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate is sourced from PubChem (CID 140753565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).