(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

C28H33N7O3S — CID 90051295

IUPAC(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3nncn3c3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C28H33N7O3S/c1-17(29-2)26(36)32-25(18-9-12-38-13-10-18)28(37)34-11-5-8-23(34)27-31-21(15-39-27)20-14-24-33-30-16-35(24)22-7-4-3-6-19(20)22/h3-4,6-7,14-18,23,25,29H,5,8-13H2,1-2H3,(H,32,36)/t17-,23-,25-/m0/s1
InChIKeyUORAATWFNYJYLA-XPEQFSOGSA-N
MW547.69 g/mol
LogP3.19
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide

(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 90051295) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
PubChem CID90051295
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3nncn3c3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C28H33N7O3S/c1-17(29-2)26(36)32-25(18-9-12-38-13-10-18)28(37)34-11-5-8-23(34)27-31-21(15-39-27)20-14-24-33-30-16-35(24)22-7-4-3-6-19(20)22/h3-4,6-7,14-18,23,25,29H,5,8-13H2,1-2H3,(H,32,36)/t17-,23-,25-/m0/s1
InChIKeyUORAATWFNYJYLA-XPEQFSOGSA-N
XLogP3.19
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 90051295) is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3nncn3c3ccccc23)cs1)C1CCOCC1.
What is the InChIKey of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?
The InChIKey is UORAATWFNYJYLA-XPEQFSOGSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-17(29-2)26(36)32-25(18-9-12-38-13-10-18)28(37)34-11-5-8-23(34)27-31-21(15-39-27)20-14-24-33-30-16-35(24)22-7-4-3-6-19(20)22/h3-4,6-7,14-18,23,25,29H,5,8-13H2,1-2H3,(H,32,36)/t17-,23-,25-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?
(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 547.69 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-([1,2,4]triazolo[4,3-a]quinolin-5-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 90051295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).