(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

C25H29FN4O3S — CID 11684489

About (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 11684489) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 11684489
• Molecular Formula: C25H29FN4O3S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)[C@@H](C)O
• InChI: InChI=1S/C25H29FN4O3S/c1-14(27-3)23(32)29-22(15(2)31)25(33)30-12-6-9-21(30)24-28-20(13-34-24)18-10-11-19(26)17-8-5-4-7-16(17)18/h4-5,7-8,10-11,13-15,21-22,27,31H,6,9,12H2,1-3H3,(H,29,32)/t14-,15+,21-,22-/m0/s1
• InChIKey: WAUGXYRCMCZHBY-QQVJTJINSA-N
• XLogP: 3.24
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 11684489) is (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is WAUGXYRCMCZHBY-QQVJTJINSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-14(27-3)23(32)29-22(15(2)31)25(33)30-12-6-9-21(30)24-28-20(13-34-24)18-10-11-19(26)17-8-5-4-7-16(17)18/h4-5,7-8,10-11,13-15,21-22,27,31H,6,9,12H2,1-3H3,(H,29,32)/t14-,15+,21-,22-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 484.60 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-1-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 11684489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).