N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C44H49N9O10S2 — CID 170360036

About N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170360036) has the molecular formula C44H49N9O10S2 and a molecular weight of 928.06 g/mol. Its IUPAC name is N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170360036
• Molecular Formula: C44H49N9O10S2
• Molecular Weight: 928.06 g/mol
• Exact Mass: 927.30
• IUPAC Name: N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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)N2CC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C44H49N9O10S2/c1-65(61,62)52-15-13-30(26-52)39(56)45-34(40(57)48-44-46-35(27-64-44)29-6-3-2-4-7-29)14-21-63-20-5-8-38(55)51-24-28(25-51)23-49-16-18-50(19-17-49)31-9-10-32-33(22-31)43(60)53(42(32)59)36-11-12-37(54)47-41(36)58/h2-4,6-7,9-10,13,15,22,26-28,34,36H,5,8,11-12,14,16-21,23-25H2,1H3,(H,45,56)(H,46,48,57)(H,47,54,58)/t34-,36?/m0/s1
• InChIKey: WZEKQZZQPAXFFA-KNPJQLEMSA-N
• XLogP: 2.03
• TPSA: 229.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.06
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170360036) is N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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)N2CC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)C(=O)Nc2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is WZEKQZZQPAXFFA-KNPJQLEMSA-N. The full InChI is InChI=1S/C44H49N9O10S2/c1-65(61,62)52-15-13-30(26-52)39(56)45-34(40(57)48-44-46-35(27-64-44)29-6-3-2-4-7-29)14-21-63-20-5-8-38(55)51-24-28(25-51)23-49-16-18-50(19-17-49)31-9-10-32-33(22-31)43(60)53(42(32)59)36-11-12-37(54)47-41(36)58/h2-4,6-7,9-10,13,15,22,26-28,34,36H,5,8,11-12,14,16-21,23-25H2,1H3,(H,45,56)(H,46,48,57)(H,47,54,58)/t34-,36?/m0/s1.

What are the key properties of N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-4-oxobutoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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 928.06 g/mol, XLogP of 2.03, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]azetidin-1-yl]-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 170360036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).