N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C43H50N8O12S3 — CID 170360104

About N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170360104) has the molecular formula C43H50N8O12S3 and a molecular weight of 967.12 g/mol. Its IUPAC name is N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170360104
• Molecular Formula: C43H50N8O12S3
• Molecular Weight: 967.12 g/mol
• Exact Mass: 966.27
• IUPAC Name: N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CS(=O)(=O)n1ccc(C(=O)N[C@@H](CCOCCCC(=O)NCCCCS(=O)(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C43H50N8O12S3/c1-65(59,60)50-21-17-29(26-50)38(54)46-32(39(55)49-43-47-33(27-64-43)28-10-3-2-4-11-28)18-23-63-22-8-14-35(52)45-19-5-6-24-66(61,62)25-9-20-44-31-13-7-12-30-37(31)42(58)51(41(30)57)34-15-16-36(53)48-40(34)56/h2-4,7,10-13,17,21,26-27,32,34,44H,5-6,8-9,14-16,18-20,22-25H2,1H3,(H,45,52)(H,46,54)(H,47,49,55)(H,48,53,56)/t32-,34?/m0/s1
• InChIKey: ZLVFSJFMSNCGSW-TXEYEHERSA-N
• XLogP: 2.56
• TPSA: 278.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.12
LogP ≤ 5	2.56
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)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170360104) is N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)N[C@@H](CCOCCCC(=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)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is ZLVFSJFMSNCGSW-TXEYEHERSA-N. The full InChI is InChI=1S/C43H50N8O12S3/c1-65(59,60)50-21-17-29(26-50)38(54)46-32(39(55)49-43-47-33(27-64-43)28-10-3-2-4-11-28)18-23-63-22-8-14-35(52)45-19-5-6-24-66(61,62)25-9-20-44-31-13-7-12-30-37(31)42(58)51(41(30)57)34-15-16-36(53)48-40(34)56/h2-4,7,10-13,17,21,26-27,32,34,44H,5-6,8-9,14-16,18-20,22-25H2,1H3,(H,45,52)(H,46,54)(H,47,49,55)(H,48,53,56)/t32-,34?/m0/s1.

What are the key properties of N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 967.12 g/mol, XLogP of 2.56, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[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]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 170360104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).