[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane

C58H63F3N8O6S — CID 159283208

About [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane

[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane (PubChem CID 159283208) has the molecular formula C58H63F3N8O6S and a molecular weight of 1057.25 g/mol. Its IUPAC name is [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane.

Molecular Properties

• Compound Name: [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane
• PubChem CID: 159283208
• Molecular Formula: C58H63F3N8O6S
• Molecular Weight: 1057.25 g/mol
• Exact Mass: 1056.45
• IUPAC Name: [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane
• SMILES: CN(C)CC(OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C)c1ccccc1F.CN(Cc1ccccc1)C[C@@H](OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C)c1ccccc1.S
• InChI: InChI=1S/C32H33FN4O3.C26H28F2N4O3.H2S/c1-32(2)27-18-34-29(35-30(38)24-14-16-25(33)17-15-24)26(27)20-37(32)31(39)40-28(23-12-8-5-9-13-23)21-36(3)19-22-10-6-4-7-11-22;1-26(2)20-13-29-23(30-24(33)16-9-11-17(27)12-10-16)19(20)14-32(26)25(34)35-22(15-31(3)4)18-7-5-6-8-21(18)28;/h4-17,28H,18-21H2,1-3H3,(H,34,35,38);5-12,22H,13-15H2,1-4H3,(H,29,30,33);1H2/t28-;;/m1../s1
• InChIKey: KZEJFDBARYAZKI-QDSLRZTOSA-N
• XLogP: 9.42
• TPSA: 148.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.25
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane?

The IUPAC name of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane (CID 159283208) is [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane.

What is the SMILES notation for [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane?

The canonical SMILES for [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane is CN(C)CC(OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C)c1ccccc1F.CN(Cc1ccccc1)C[C@@H](OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C)c1ccccc1.S.

What is the InChIKey of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane?

The InChIKey is KZEJFDBARYAZKI-QDSLRZTOSA-N. The full InChI is InChI=1S/C32H33FN4O3.C26H28F2N4O3.H2S/c1-32(2)27-18-34-29(35-30(38)24-14-16-25(33)17-15-24)26(27)20-37(32)31(39)40-28(23-12-8-5-9-13-23)21-36(3)19-22-10-6-4-7-11-22;1-26(2)20-13-29-23(30-24(33)16-9-11-17(27)12-10-16)19(20)14-32(26)25(34)35-22(15-31(3)4)18-7-5-6-8-21(18)28;/h4-17,28H,18-21H2,1-3H3,(H,34,35,38);5-12,22H,13-15H2,1-4H3,(H,29,30,33);1H2/t28-;;/m1../s1.

What are the key properties of [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane?

[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane has a molecular weight of 1057.25 g/mol, XLogP of 9.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane is sourced from PubChem (CID 159283208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).