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

C28H32F3N5O3S — CID 58015201

IUPAC(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C28H32F3N5O3S/c1-16(32-2)25(37)35-24(17-9-12-39-13-10-17)27(38)36-11-5-8-22(36)26-34-21(15-40-26)19-14-23(28(29,30)31)33-20-7-4-3-6-18(19)20/h3-4,6-7,14-17,22,24,32H,5,8-13H2,1-2H3,(H,35,37)/t16-,22-,24-/m0/s1
InChIKeyYZAWBYWVOQEINV-DQLWACAZSA-N
MW575.66 g/mol
LogP4.56
Rot. Bonds7

About (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 58015201) has the molecular formula C28H32F3N5O3S and a molecular weight of 575.66 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide
PubChem CID58015201
Molecular FormulaC28H32F3N5O3S
Molecular Weight575.66 g/mol
Exact Mass575.22
IUPAC Name(2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C28H32F3N5O3S/c1-16(32-2)25(37)35-24(17-9-12-39-13-10-17)27(38)36-11-5-8-22(36)26-34-21(15-40-26)19-14-23(28(29,30)31)33-20-7-4-3-6-18(19)20/h3-4,6-7,14-17,22,24,32H,5,8-13H2,1-2H3,(H,35,37)/t16-,22-,24-/m0/s1
InChIKeyYZAWBYWVOQEINV-DQLWACAZSA-N
XLogP4.56
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide (CID 58015201) is (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-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(-c2cc(C(F)(F)F)nc3ccccc23)cs1)C1CCOCC1.
What is the InChIKey of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide?
The InChIKey is YZAWBYWVOQEINV-DQLWACAZSA-N. The full InChI is InChI=1S/C28H32F3N5O3S/c1-16(32-2)25(37)35-24(17-9-12-39-13-10-17)27(38)36-11-5-8-22(36)26-34-21(15-40-26)19-14-23(28(29,30)31)33-20-7-4-3-6-18(19)20/h3-4,6-7,14-17,22,24,32H,5,8-13H2,1-2H3,(H,35,37)/t16-,22-,24-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(1S)-1-(oxan-4-yl)-2-oxo-2-[(2S)-2-[4-[2-(trifluoromethyl)quinolin-4-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-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 575.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(trifluoromethyl)quinolin-4-yl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 58015201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).