(2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

C22H29N3O3S — CID 90277339

About (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

(2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 90277339) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
• PubChem CID: 90277339
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
• SMILES: CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)[C@@H]1CCCN1C(C)=O
• InChI: InChI=1S/C22H29N3O3S/c1-15(20(28-3)19-10-7-12-25(19)16(2)26)21(27)24-18(22-23-11-13-29-22)14-17-8-5-4-6-9-17/h4-6,8-9,11,13,15,18-20H,7,10,12,14H2,1-3H3,(H,24,27)/t15-,18+,19+,20-/m1/s1
• InChIKey: DPHAUOSPHLJCOM-XFWGSAIBSA-N
• XLogP: 3.21
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

The IUPAC name of (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (CID 90277339) is (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

What is the SMILES notation for (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

The canonical SMILES for (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)[C@@H]1CCCN1C(C)=O.

What is the InChIKey of (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

The InChIKey is DPHAUOSPHLJCOM-XFWGSAIBSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15(20(28-3)19-10-7-12-25(19)16(2)26)21(27)24-18(22-23-11-13-29-22)14-17-8-5-4-6-9-17/h4-6,8-9,11,13,15,18-20H,7,10,12,14H2,1-3H3,(H,24,27)/t15-,18+,19+,20-/m1/s1.

What are the key properties of (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?

(2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 90277339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).