tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate

C27H44N4O3SSi — CID 123230693

IUPACtert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate
SMILESCc1nnc(-c2cccc([C@@H](CN3CC[C@H](O[Si](C)(C)C(C)(C)C)C3)N(C)C(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C27H44N4O3SSi/c1-19-28-29-24(35-19)21-13-11-12-20(16-21)23(30(8)25(32)33-26(2,3)4)18-31-15-14-22(17-31)34-36(9,10)27(5,6)7/h11-13,16,22-23H,14-15,17-18H2,1-10H3/t22-,23+/m0/s1
InChIKeySDOALTOCGMRJRA-XZOQPEGZSA-N
MW532.83 g/mol
LogP6.52
Rot. Bonds7

About tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate (PubChem CID 123230693) has the molecular formula C27H44N4O3SSi and a molecular weight of 532.83 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate
PubChem CID123230693
Molecular FormulaC27H44N4O3SSi
Molecular Weight532.83 g/mol
Exact Mass532.29
IUPAC Nametert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate
SMILESCc1nnc(-c2cccc([C@@H](CN3CC[C@H](O[Si](C)(C)C(C)(C)C)C3)N(C)C(=O)OC(C)(C)C)c2)s1
InChIInChI=1S/C27H44N4O3SSi/c1-19-28-29-24(35-19)21-13-11-12-20(16-21)23(30(8)25(32)33-26(2,3)4)18-31-15-14-22(17-31)34-36(9,10)27(5,6)7/h11-13,16,22-23H,14-15,17-18H2,1-10H3/t22-,23+/m0/s1
InChIKeySDOALTOCGMRJRA-XZOQPEGZSA-N
XLogP6.52
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.83
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate (CID 123230693) is tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate is Cc1nnc(-c2cccc([C@@H](CN3CC[C@H](O[Si](C)(C)C(C)(C)C)C3)N(C)C(=O)OC(C)(C)C)c2)s1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate?
The InChIKey is SDOALTOCGMRJRA-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H44N4O3SSi/c1-19-28-29-24(35-19)21-13-11-12-20(16-21)23(30(8)25(32)33-26(2,3)4)18-31-15-14-22(17-31)34-36(9,10)27(5,6)7/h11-13,16,22-23H,14-15,17-18H2,1-10H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate has a molecular weight of 532.83 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).