N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide

C30H38FN5O3 — CID 69356836

About N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide

N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide (PubChem CID 69356836) has the molecular formula C30H38FN5O3 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide
• PubChem CID: 69356836
• Molecular Formula: C30H38FN5O3
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.30
• IUPAC Name: N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide
• SMILES: CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCC2=O)c1
• InChI: InChI=1S/C30H38FN5O3/c1-3-9-22-14-24(29(31)26(16-22)36-13-8-12-28(36)38)30(39)34-25(15-21-10-6-5-7-11-21)27(37)19-32-17-23-18-33-35(4-2)20-23/h5-7,10-11,14,16,18,20,25,27,32,37H,3-4,8-9,12-13,15,17,19H2,1-2H3,(H,34,39)/t25-,27+/m0/s1
• InChIKey: SYLZJZSCMNJKPS-AHKZPQOWSA-N
• XLogP: 3.61
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide?

The IUPAC name of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide (CID 69356836) is N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide.

What is the SMILES notation for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide?

The canonical SMILES for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide is CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCC2=O)c1.

What is the InChIKey of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide?

The InChIKey is SYLZJZSCMNJKPS-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H38FN5O3/c1-3-9-22-14-24(29(31)26(16-22)36-13-8-12-28(36)38)30(39)34-25(15-21-10-6-5-7-11-21)27(37)19-32-17-23-18-33-35(4-2)20-23/h5-7,10-11,14,16,18,20,25,27,32,37H,3-4,8-9,12-13,15,17,19H2,1-2H3,(H,34,39)/t25-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide?

N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide has a molecular weight of 535.66 g/mol, XLogP of 3.61, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(1-ethylpyrazol-4-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-3-(2-oxopyrrolidin-1-yl)-5-propylbenzamide is sourced from PubChem (CID 69356836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).