3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide

C31H32N4O4S — CID 68961166

About 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide

3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide (PubChem CID 68961166) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide
• PubChem CID: 68961166
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide
• SMILES: NCc1cccc(C(=O)NC(CSCc2ccccc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H32N4O4S/c32-17-22-10-7-13-24(16-22)29(37)33-25(20-40-19-21-8-3-1-4-9-21)31(39)34-15-14-26-28(34)27(36)18-35(26)30(38)23-11-5-2-6-12-23/h1-13,16,25-26,28H,14-15,17-20,32H2,(H,33,37)
• InChIKey: HFHUFMJSGUOZGB-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide?

The IUPAC name of 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide (CID 68961166) is 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide is NCc1cccc(C(=O)NC(CSCc2ccccc2)C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccccc2)c1.

What is the InChIKey of 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide?

The InChIKey is HFHUFMJSGUOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c32-17-22-10-7-13-24(16-22)29(37)33-25(20-40-19-21-8-3-1-4-9-21)31(39)34-15-14-26-28(34)27(36)18-35(26)30(38)23-11-5-2-6-12-23/h1-13,16,25-26,28H,14-15,17-20,32H2,(H,33,37).

What are the key properties of 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide?

3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide has a molecular weight of 556.69 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-benzylsulfanyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 68961166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).