tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate

C33H33N5O5S2 — CID 88967993

IUPACtert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate
SMILESC#CCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2sc(-c3nccs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C33H33N5O5S2/c1-5-19-42-23-15-13-22(14-16-23)26(36-32(41)43-33(2,3)4)31(40)38-18-9-12-24(38)27(39)37-28-25(21-10-7-6-8-11-21)35-30(45-28)29-34-17-20-44-29/h1,6-8,10-11,13-17,20,24,26H,9,12,18-19H2,2-4H3,(H,36,41)(H,37,39)/t24-,26-/m0/s1
InChIKeyWKXZBSUOTMCTMT-AHWVRZQESA-N
MW643.79 g/mol
LogP6.14
Rot. Bonds9

About tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate

tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate (PubChem CID 88967993) has the molecular formula C33H33N5O5S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate
PubChem CID88967993
Molecular FormulaC33H33N5O5S2
Molecular Weight643.79 g/mol
Exact Mass643.19
IUPAC Nametert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate
SMILESC#CCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2sc(-c3nccs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C33H33N5O5S2/c1-5-19-42-23-15-13-22(14-16-23)26(36-32(41)43-33(2,3)4)31(40)38-18-9-12-24(38)27(39)37-28-25(21-10-7-6-8-11-21)35-30(45-28)29-34-17-20-44-29/h1,6-8,10-11,13-17,20,24,26H,9,12,18-19H2,2-4H3,(H,36,41)(H,37,39)/t24-,26-/m0/s1
InChIKeyWKXZBSUOTMCTMT-AHWVRZQESA-N
XLogP6.14
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate (CID 88967993) is tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate is C#CCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2sc(-c3nccs3)nc2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate?
The InChIKey is WKXZBSUOTMCTMT-AHWVRZQESA-N. The full InChI is InChI=1S/C33H33N5O5S2/c1-5-19-42-23-15-13-22(14-16-23)26(36-32(41)43-33(2,3)4)31(40)38-18-9-12-24(38)27(39)37-28-25(21-10-7-6-8-11-21)35-30(45-28)29-34-17-20-44-29/h1,6-8,10-11,13-17,20,24,26H,9,12,18-19H2,2-4H3,(H,36,41)(H,37,39)/t24-,26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate has a molecular weight of 643.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-(4-prop-2-ynoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 88967993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).