tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc

C28H41N3O6SSiZn — CID 157472020

IUPACtert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc
SMILESCC(C)(C)OC(=O)NCCCc1ccc(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1.[Zn]
InChIInChI=1S/C28H41N3O6SSi.Zn/c1-28(2,3)37-27(33)29-16-10-13-22-14-15-24(25(19-22)36-21-23-11-8-7-9-12-23)31-20-26(32)30(38(31,34)35)17-18-39(4,5)6;/h7-9,11-12,14-15,19H,10,13,16-18,20-21H2,1-6H3,(H,29,33);
InChIKeyBVDMMLJEDUSELG-UHFFFAOYSA-N
MW641.19 g/mol
LogP4.95
Rot. Bonds11

About tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc

tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc (PubChem CID 157472020) has the molecular formula C28H41N3O6SSiZn and a molecular weight of 641.19 g/mol. Its IUPAC name is tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc.

Molecular Properties

Compound Nametert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc
PubChem CID157472020
Molecular FormulaC28H41N3O6SSiZn
Molecular Weight641.19 g/mol
Exact Mass639.18
IUPAC Nametert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc
SMILESCC(C)(C)OC(=O)NCCCc1ccc(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1.[Zn]
InChIInChI=1S/C28H41N3O6SSi.Zn/c1-28(2,3)37-27(33)29-16-10-13-22-14-15-24(25(19-22)36-21-23-11-8-7-9-12-23)31-20-26(32)30(38(31,34)35)17-18-39(4,5)6;/h7-9,11-12,14-15,19H,10,13,16-18,20-21H2,1-6H3,(H,29,33);
InChIKeyBVDMMLJEDUSELG-UHFFFAOYSA-N
XLogP4.95
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.19
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-acetamido-3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate
CID 68994528
5-(4-iodo-2-phenylmethoxyphenyl)-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 66756937
tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate
CID 91074481
benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905216
tert-butyl 3-[[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]methyl]piperidine-1-carboxylate
CID 91152964
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
3-hydroxytriazolo[4,5-b]pyridine;5-[5-(3-methylbutoxy)-2-phenylmethoxyphenyl]-1,1-dioxo-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 159881291
tert-butyl N-[3-[3-(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]propyl]carbamate
CID 69155651
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenylmethoxyphenyl]-thiophen-2-yliodanium
CID 73334062
tert-butyl N-[4-[4-[[(2S,4R)-5-oxo-1-[3-(4-phenylmethoxyphenyl)propyl]-4-prop-2-enylpyrrolidin-2-yl]methoxy]phenyl]butyl]carbamate
CID 22863419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc?
The IUPAC name of tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc (CID 157472020) is tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc.
What is the SMILES notation for tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc?
The canonical SMILES for tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc is CC(C)(C)OC(=O)NCCCc1ccc(N2CC(=O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1.[Zn].
What is the InChIKey of tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc?
The InChIKey is BVDMMLJEDUSELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6SSi.Zn/c1-28(2,3)37-27(33)29-16-10-13-22-14-15-24(25(19-22)36-21-23-11-8-7-9-12-23)31-20-26(32)30(38(31,34)35)17-18-39(4,5)6;/h7-9,11-12,14-15,19H,10,13,16-18,20-21H2,1-6H3,(H,29,33);.
What are the key properties of tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc?
tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc has a molecular weight of 641.19 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-phenylmethoxy-4-[1,1,4-trioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-2-yl]phenyl]propyl]carbamate;zinc is sourced from PubChem (CID 157472020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).