tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate

C38H41N5O6S2 — CID 58208790

IUPACtert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate
SMILESC#CCOc1ccc([C@H](CC(=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/C38H41N5O6S2/c1-7-21-48-27-17-15-25(16-18-27)28(23-30(44)24(2)42(6)37(47)49-38(3,4)5)36(46)43-20-11-14-29(43)32(45)41-33-31(26-12-9-8-10-13-26)40-35(51-33)34-39-19-22-50-34/h1,8-10,12-13,15-19,22,24,28-29H,11,14,20-21,23H2,2-6H3,(H,41,45)/t24-,28-,29-/m0/s1
InChIKeyKLELLHLUPQAFSS-GHPJVDHGSA-N
MW727.91 g/mol
LogP6.87
Rot. Bonds12

About tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate (PubChem CID 58208790) has the molecular formula C38H41N5O6S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate
PubChem CID58208790
Molecular FormulaC38H41N5O6S2
Molecular Weight727.91 g/mol
Exact Mass727.25
IUPAC Nametert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate
SMILESC#CCOc1ccc([C@H](CC(=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/C38H41N5O6S2/c1-7-21-48-27-17-15-25(16-18-27)28(23-30(44)24(2)42(6)37(47)49-38(3,4)5)36(46)43-20-11-14-29(43)32(45)41-33-31(26-12-9-8-10-13-26)40-35(51-33)34-39-19-22-50-34/h1,8-10,12-13,15-19,22,24,28-29H,11,14,20-21,23H2,2-6H3,(H,41,45)/t24-,28-,29-/m0/s1
InChIKeyKLELLHLUPQAFSS-GHPJVDHGSA-N
XLogP6.87
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate (CID 58208790) is tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate is C#CCOc1ccc([C@H](CC(=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-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate?
The InChIKey is KLELLHLUPQAFSS-GHPJVDHGSA-N. The full InChI is InChI=1S/C38H41N5O6S2/c1-7-21-48-27-17-15-25(16-18-27)28(23-30(44)24(2)42(6)37(47)49-38(3,4)5)36(46)43-20-11-14-29(43)32(45)41-33-31(26-12-9-8-10-13-26)40-35(51-33)34-39-19-22-50-34/h1,8-10,12-13,15-19,22,24,28-29H,11,14,20-21,23H2,2-6H3,(H,41,45)/t24-,28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate has a molecular weight of 727.91 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5S)-3,6-dioxo-6-[(2S)-2-[[4-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-(4-prop-2-ynoxyphenyl)hexan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58208790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).