(2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C30H34F2N4O3 — CID 68608269

About (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 68608269) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• PubChem CID: 68608269
• Molecular Formula: C30H34F2N4O3
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)c1
• InChI: InChI=1S/C30H34F2N4O3/c1-3-19-6-4-7-20(10-19)16-34-18-27(37)26(13-21-11-23(31)14-24(32)12-21)35-30(39)25-15-28(38)36(2)29(25)22-8-5-9-33-17-22/h4-12,14,17,25-27,29,34,37H,3,13,15-16,18H2,1-2H3,(H,35,39)/t25-,26-,27-,29+/m0/s1
• InChIKey: NWJLDTODVFFIRB-PFWSVGDOSA-N
• XLogP: 3.32
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 68608269) is (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC(=O)N(C)[C@@H]2c2cccnc2)c1.

What is the InChIKey of (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

The InChIKey is NWJLDTODVFFIRB-PFWSVGDOSA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-3-19-6-4-7-20(10-19)16-34-18-27(37)26(13-21-11-23(31)14-24(32)12-21)35-30(39)25-15-28(38)36(2)29(25)22-8-5-9-33-17-22/h4-12,14,17,25-27,29,34,37H,3,13,15-16,18H2,1-2H3,(H,35,39)/t25-,26-,27-,29+/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?

(2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 68608269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).