N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C42H48N8O12S3 — CID 170359991

About N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170359991) has the molecular formula C42H48N8O12S3 and a molecular weight of 953.09 g/mol. Its IUPAC name is N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170359991
• Molecular Formula: C42H48N8O12S3
• Molecular Weight: 953.09 g/mol
• Exact Mass: 952.26
• IUPAC Name: N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CS(=O)(=O)n1ccc(C(=O)N[C@@H](COCCCC(=O)NCCCCS(=O)(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C42H48N8O12S3/c1-64(58,59)49-20-17-28(24-49)37(53)45-31(38(54)48-42-46-32(26-63-42)27-10-3-2-4-11-27)25-62-21-8-14-34(51)44-18-5-6-22-65(60,61)23-9-19-43-30-13-7-12-29-36(30)41(57)50(40(29)56)33-15-16-35(52)47-39(33)55/h2-4,7,10-13,17,20,24,26,31,33,43H,5-6,8-9,14-16,18-19,21-23,25H2,1H3,(H,44,51)(H,45,53)(H,46,48,54)(H,47,52,55)/t31-,33?/m0/s1
• InChIKey: KRODMEGXMRLGJE-MOJIJOCKSA-N
• XLogP: 2.17
• TPSA: 278.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.09
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170359991) is N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)N[C@@H](COCCCC(=O)NCCCCS(=O)(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)Nc2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is KRODMEGXMRLGJE-MOJIJOCKSA-N. The full InChI is InChI=1S/C42H48N8O12S3/c1-64(58,59)49-20-17-28(24-49)37(53)45-31(38(54)48-42-46-32(26-63-42)27-10-3-2-4-11-27)25-62-21-8-14-34(51)44-18-5-6-22-65(60,61)23-9-19-43-30-13-7-12-29-36(30)41(57)50(40(29)56)33-15-16-35(52)47-39(33)55/h2-4,7,10-13,17,20,24,26,31,33,43H,5-6,8-9,14-16,18-19,21-23,25H2,1H3,(H,44,51)(H,45,53)(H,46,48,54)(H,47,52,55)/t31-,33?/m0/s1.

What are the key properties of N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 953.09 g/mol, XLogP of 2.17, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propylsulfonyl]butylamino]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 170359991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).