N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

C29H34F3N5O5 — CID 147772911

About N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 147772911) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 147772911
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2C(=O)N(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1
• InChI: InChI=1S/C29H34F3N5O5/c1-27(2,33)25(40)35-22(16-42-15-19-8-4-3-5-9-19)24(39)36-13-11-21-23(38)37(18-29(30,31)32)26(41)28(21,17-36)14-20-10-6-7-12-34-20/h3-10,12,21-22H,11,13-18,33H2,1-2H3,(H,35,40)/t21?,22-,28-/m1/s1
• InChIKey: HGGXPPMYPNCHAG-TZFJXLEPSA-N
• XLogP: 1.83
• TPSA: 134.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (CID 147772911) is N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2C(=O)N(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1.

What is the InChIKey of N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is HGGXPPMYPNCHAG-TZFJXLEPSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-27(2,33)25(40)35-22(16-42-15-19-8-4-3-5-9-19)24(39)36-13-11-21-23(38)37(18-29(30,31)32)26(41)28(21,17-36)14-20-10-6-7-12-34-20/h3-10,12,21-22H,11,13-18,33H2,1-2H3,(H,35,40)/t21?,22-,28-/m1/s1.

What are the key properties of N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 589.62 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3aS)-1,3-dioxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-4,6,7,7a-tetrahydropyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 147772911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).