2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate

C34H48N2O7S2Si — CID 174006858

IUPAC2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate
SMILESCC[C@@H]1CN(Cc2cc(C(c3cc(OC)c(C(C)O)s3)C(C)(C)C(=O)OCC[Si](C)(C)C)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C34H48N2O7S2Si/c1-10-26-21-36(45(39,40)30-19-35-14-13-27(30)43-26)20-25-17-24(12-11-22(25)2)31(29-18-28(41-6)32(44-29)23(3)37)34(4,5)33(38)42-15-16-46(7,8)9/h11-14,17-19,23,26,31,37H,10,15-16,20-21H2,1-9H3/t23?,26-,31?/m1/s1
InChIKeyDYCXMCAVMLAEAV-HBAHMMHKSA-N
MW688.99 g/mol
LogP6.91
Rot. Bonds12

About 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate

2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate (PubChem CID 174006858) has the molecular formula C34H48N2O7S2Si and a molecular weight of 688.99 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate
PubChem CID174006858
Molecular FormulaC34H48N2O7S2Si
Molecular Weight688.99 g/mol
Exact Mass688.27
IUPAC Name2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate
SMILESCC[C@@H]1CN(Cc2cc(C(c3cc(OC)c(C(C)O)s3)C(C)(C)C(=O)OCC[Si](C)(C)C)ccc2C)S(=O)(=O)c2cnccc2O1
InChIInChI=1S/C34H48N2O7S2Si/c1-10-26-21-36(45(39,40)30-19-35-14-13-27(30)43-26)20-25-17-24(12-11-22(25)2)31(29-18-28(41-6)32(44-29)23(3)37)34(4,5)33(38)42-15-16-46(7,8)9/h11-14,17-19,23,26,31,37H,10,15-16,20-21H2,1-9H3/t23?,26-,31?/m1/s1
InChIKeyDYCXMCAVMLAEAV-HBAHMMHKSA-N
XLogP6.91
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.99
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

(2S,3R)-3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid
CID 164563574
methyl (2R,3S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoate
CID 167150640
1-[5-[(1R)-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropyl]thiophen-2-yl]ethanone
CID 171442735
methyl 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155571341
3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155466795
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-(trifluoromethyl)phenyl]-5-(1-ethyltriazol-4-yl)pentanoate
CID 118170695
3-(5-acetylthiophen-2-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropanoic acid
CID 167065462
3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155466661
methyl 3-(4-cyano-3-methoxyphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
CID 122653397
[2-(5-acetyl-1,3-thiazol-2-yl)-2-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]ethyl] formate
CID 167320325
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 118170079
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 123466868

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate (CID 174006858) is 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate is CC[C@@H]1CN(Cc2cc(C(c3cc(OC)c(C(C)O)s3)C(C)(C)C(=O)OCC[Si](C)(C)C)ccc2C)S(=O)(=O)c2cnccc2O1.
What is the InChIKey of 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate?
The InChIKey is DYCXMCAVMLAEAV-HBAHMMHKSA-N. The full InChI is InChI=1S/C34H48N2O7S2Si/c1-10-26-21-36(45(39,40)30-19-35-14-13-27(30)43-26)20-25-17-24(12-11-22(25)2)31(29-18-28(41-6)32(44-29)23(3)37)34(4,5)33(38)42-15-16-46(7,8)9/h11-14,17-19,23,26,31,37H,10,15-16,20-21H2,1-9H3/t23?,26-,31?/m1/s1.
What are the key properties of 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate?
2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate has a molecular weight of 688.99 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(1-hydroxyethyl)-4-methoxythiophen-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 174006858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).