(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C25H34N4O2S — CID 46884409

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C25H34N4O2S/c1-17(26-2)23(30)28-22(19-12-7-4-8-13-19)25(31)29-15-9-14-21(29)24-27-20(16-32-24)18-10-5-3-6-11-18/h3,5-6,10-11,16-17,19,21-22,26H,4,7-9,12-15H2,1-2H3,(H,28,30)/t17-,21-,22-/m0/s1
InChIKeyMMDIHBJNYISZAS-HSQYWUDLSA-N
MW454.64 g/mol
LogP4.15
Rot. Bonds7

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 46884409) has the molecular formula C25H34N4O2S and a molecular weight of 454.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID46884409
Molecular FormulaC25H34N4O2S
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C25H34N4O2S/c1-17(26-2)23(30)28-22(19-12-7-4-8-13-19)25(31)29-15-9-14-21(29)24-27-20(16-32-24)18-10-5-3-6-11-18/h3,5-6,10-11,16-17,19,21-22,26H,4,7-9,12-15H2,1-2H3,(H,28,30)/t17-,21-,22-/m0/s1
InChIKeyMMDIHBJNYISZAS-HSQYWUDLSA-N
XLogP4.15
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 46884409) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is MMDIHBJNYISZAS-HSQYWUDLSA-N. The full InChI is InChI=1S/C25H34N4O2S/c1-17(26-2)23(30)28-22(19-12-7-4-8-13-19)25(31)29-15-9-14-21(29)24-27-20(16-32-24)18-10-5-3-6-11-18/h3,5-6,10-11,16-17,19,21-22,26H,4,7-9,12-15H2,1-2H3,(H,28,30)/t17-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 454.64 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46884409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).