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

C30H31N3O4S — CID 58640279

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

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 58640279) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 58640279
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
• InChI: InChI=1S/C30H31N3O4S/c1-19(2)17-22(31-28(35)26-14-13-25(38-26)20-9-5-3-6-10-20)30(37)32-16-15-23-27(32)24(34)18-33(23)29(36)21-11-7-4-8-12-21/h3-14,19,22-23,27H,15-18H2,1-2H3,(H,31,35)/t22-,23+,27-/m0/s1
• InChIKey: SRGLDKNCAQAMMB-OBTVHEKISA-N
• XLogP: 4.25
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide (CID 58640279) is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1.

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

The InChIKey is SRGLDKNCAQAMMB-OBTVHEKISA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-19(2)17-22(31-28(35)26-14-13-25(38-26)20-9-5-3-6-10-20)30(37)32-16-15-23-27(32)24(34)18-33(23)29(36)21-11-7-4-8-12-21/h3-14,19,22-23,27H,15-18H2,1-2H3,(H,31,35)/t22-,23+,27-/m0/s1.

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

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 58640279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).