N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide

C33H35N3O7S — CID 68958118

About N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide

N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide (PubChem CID 68958118) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
• PubChem CID: 68958118
• Molecular Formula: C33H35N3O7S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.22
• IUPAC Name: N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C33H35N3O7S/c1-21(2)18-27(34-31(38)22-12-14-25(15-13-22)43-24-9-5-4-6-10-24)33(40)35-17-16-28-30(35)29(37)20-36(28)32(39)23-8-7-11-26(19-23)44(3,41)42/h4-15,19,21,27-28,30H,16-18,20H2,1-3H3,(H,34,38)/t27-,28?,30-/m0/s1
• InChIKey: PEYDVAFGMIERBJ-JDSNJFFGSA-N
• XLogP: 3.72
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

The IUPAC name of N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide (CID 68958118) is N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide.

What is the SMILES notation for N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

The canonical SMILES for N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide is CC(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N1CCC2[C@H]1C(=O)CN2C(=O)c1cccc(S(C)(=O)=O)c1.

What is the InChIKey of N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

The InChIKey is PEYDVAFGMIERBJ-JDSNJFFGSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-21(2)18-27(34-31(38)22-12-14-25(15-13-22)43-24-9-5-4-6-10-24)33(40)35-17-16-28-30(35)29(37)20-36(28)32(39)23-8-7-11-26(19-23)44(3,41)42/h4-15,19,21,27-28,30H,16-18,20H2,1-3H3,(H,34,38)/t27-,28?,30-/m0/s1.

What are the key properties of N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide?

N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide has a molecular weight of 617.72 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6aS)-4-(3-methylsulfonylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-phenoxybenzamide is sourced from PubChem (CID 68958118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).