4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane

C26H32N6O4S — CID 167663747

About 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane

4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane (PubChem CID 167663747) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane.

Molecular Properties

• Compound Name: 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
• PubChem CID: 167663747
• Molecular Formula: C26H32N6O4S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.22
• IUPAC Name: 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)O)cc3)n[nH]c2C1(C)C)c1ccccc1.S
• InChI: InChI=1S/C26H30N6O4.H2S/c1-26(2)21-19(22(30-29-21)28-23(33)17-10-12-18(13-11-17)24(34)35)14-32(26)25(36)27-20(15-31(3)4)16-8-6-5-7-9-16;/h5-13,20H,14-15H2,1-4H3,(H,27,36)(H,34,35)(H2,28,29,30,33);1H2/t20-;/m1./s1
• InChIKey: SIGDIUBJMCPRQZ-VEIFNGETSA-N
• XLogP: 3.54
• TPSA: 130.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane?

The IUPAC name of 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane (CID 167663747) is 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane.

What is the SMILES notation for 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane?

The canonical SMILES for 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)O)cc3)n[nH]c2C1(C)C)c1ccccc1.S.

What is the InChIKey of 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane?

The InChIKey is SIGDIUBJMCPRQZ-VEIFNGETSA-N. The full InChI is InChI=1S/C26H30N6O4.H2S/c1-26(2)21-19(22(30-29-21)28-23(33)17-10-12-18(13-11-17)24(34)35)14-32(26)25(36)27-20(15-31(3)4)16-8-6-5-7-9-16;/h5-13,20H,14-15H2,1-4H3,(H,27,36)(H,34,35)(H2,28,29,30,33);1H2/t20-;/m1./s1.

What are the key properties of 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane?

4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane has a molecular weight of 524.65 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane is sourced from PubChem (CID 167663747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).