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

C31H33N3O4S — CID 58640193

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

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 58640193) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 58640193
• Molecular Formula: C31H33N3O4S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide
• SMILES: O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1csc2ccccc12
• InChI: InChI=1S/C31H33N3O4S/c35-26-18-34(30(37)21-11-5-2-6-12-21)25-15-16-33(28(25)26)31(38)24(17-20-9-3-1-4-10-20)32-29(36)23-19-39-27-14-8-7-13-22(23)27/h2,5-8,11-14,19-20,24-25,28H,1,3-4,9-10,15-18H2,(H,32,36)/t24-,25+,28-/m0/s1
• InChIKey: BFRYFSVPTPKTHA-OARDWFSCSA-N
• XLogP: 4.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.66
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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide (CID 58640193) is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1csc2ccccc12.

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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide?

The InChIKey is BFRYFSVPTPKTHA-OARDWFSCSA-N. The full InChI is InChI=1S/C31H33N3O4S/c35-26-18-34(30(37)21-11-5-2-6-12-21)25-15-16-33(28(25)26)31(38)24(17-20-9-3-1-4-10-20)32-29(36)23-19-39-27-14-8-7-13-22(23)27/h2,5-8,11-14,19-20,24-25,28H,1,3-4,9-10,15-18H2,(H,32,36)/t24-,25+,28-/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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide?

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 4.66, 6 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]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 58640193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).