N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

C29H38N4O4 — CID 59904427

About N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 59904427) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 59904427
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CN1CC2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C29H38N4O4/c1-28(2,30)26(35)31-24(19-37-18-22-12-8-5-9-13-22)25(34)33-15-14-23-17-32(3)27(36)29(23,20-33)16-21-10-6-4-7-11-21/h4-13,23-24H,14-20,30H2,1-3H3,(H,31,35)/t23?,24-,29-/m1/s1
• InChIKey: FZYAFHNKPMSHNW-BYVXHMHQSA-N
• XLogP: 1.97
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide (CID 59904427) is N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[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)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is CN1CC2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is FZYAFHNKPMSHNW-BYVXHMHQSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-28(2,30)26(35)31-24(19-37-18-22-12-8-5-9-13-22)25(34)33-15-14-23-17-32(3)27(36)29(23,20-33)16-21-10-6-4-7-11-21/h4-13,23-24H,14-20,30H2,1-3H3,(H,31,35)/t23?,24-,29-/m1/s1.

What are the key properties of N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide?

N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 506.65 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3aS)-3a-benzyl-2-methyl-3-oxo-4,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 59904427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).