tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate

C37H40N6O6S2 — CID 88967992

IUPACtert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate
SMILESC#CCOc1ccc([C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2sc(-c3nccs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C37H40N6O6S2/c1-7-21-48-26-17-15-25(16-18-26)29(39-30(44)23(2)42(6)36(47)49-37(3,4)5)35(46)43-20-11-14-27(43)31(45)41-32-28(24-12-9-8-10-13-24)40-34(51-32)33-38-19-22-50-33/h1,8-10,12-13,15-19,22-23,27,29H,11,14,20-21H2,2-6H3,(H,39,44)(H,41,45)/t23-,27-,29-/m0/s1
InChIKeyIRVJTFUENUNMNZ-HTZJHERLSA-N
MW728.90 g/mol
LogP5.99
Rot. Bonds11

About tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate (PubChem CID 88967992) has the molecular formula C37H40N6O6S2 and a molecular weight of 728.90 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate
PubChem CID88967992
Molecular FormulaC37H40N6O6S2
Molecular Weight728.90 g/mol
Exact Mass728.25
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate
SMILESC#CCOc1ccc([C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2C(=O)Nc2sc(-c3nccs3)nc2-c2ccccc2)cc1
InChIInChI=1S/C37H40N6O6S2/c1-7-21-48-26-17-15-25(16-18-26)29(39-30(44)23(2)42(6)36(47)49-37(3,4)5)35(46)43-20-11-14-27(43)31(45)41-32-28(24-12-9-8-10-13-24)40-34(51-32)33-38-19-22-50-33/h1,8-10,12-13,15-19,22-23,27,29H,11,14,20-21H2,2-6H3,(H,39,44)(H,41,45)/t23-,27-,29-/m0/s1
InChIKeyIRVJTFUENUNMNZ-HTZJHERLSA-N
XLogP5.99
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate (CID 88967992) is tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate is C#CCOc1ccc([C@H](NC(=O)[C@H](C)N(C)C(=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-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate?
The InChIKey is IRVJTFUENUNMNZ-HTZJHERLSA-N. The full InChI is InChI=1S/C37H40N6O6S2/c1-7-21-48-26-17-15-25(16-18-26)29(39-30(44)23(2)42(6)36(47)49-37(3,4)5)35(46)43-20-11-14-27(43)31(45)41-32-28(24-12-9-8-10-13-24)40-34(51-32)33-38-19-22-50-33/h1,8-10,12-13,15-19,22-23,27,29H,11,14,20-21H2,2-6H3,(H,39,44)(H,41,45)/t23-,27-,29-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate has a molecular weight of 728.90 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-oxo-1-[[(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]amino]propan-2-yl]carbamate is sourced from PubChem (CID 88967992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).