N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

C41H37N7O11S2 — CID 169317019

About N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide

N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 169317019) has the molecular formula C41H37N7O11S2 and a molecular weight of 867.92 g/mol. Its IUPAC name is N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 169317019
• Molecular Formula: C41H37N7O11S2
• Molecular Weight: 867.92 g/mol
• Exact Mass: 867.20
• IUPAC Name: N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-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](COCc2ccc(C(=O)NCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C41H37N7O11S2/c1-61(56,57)47-17-15-27(20-47)36(51)43-31(37(52)46-41-44-32(23-60-41)25-5-3-2-4-6-25)22-58-21-24-7-9-26(10-8-24)35(50)42-16-18-59-28-11-12-29-30(19-28)40(55)48(39(29)54)33-13-14-34(49)45-38(33)53/h2-12,15,17,19-20,23,31,33H,13-14,16,18,21-22H2,1H3,(H,42,50)(H,43,51)(H,44,46,52)(H,45,49,53)/t31-,33?/m0/s1
• InChIKey: YYKQOSZVWHNSIZ-MOJIJOCKSA-N
• XLogP: 2.58
• TPSA: 241.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.92
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 169317019) is N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-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](COCc2ccc(C(=O)NCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1.

What is the InChIKey of N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is YYKQOSZVWHNSIZ-MOJIJOCKSA-N. The full InChI is InChI=1S/C41H37N7O11S2/c1-61(56,57)47-17-15-27(20-47)36(51)43-31(37(52)46-41-44-32(23-60-41)25-5-3-2-4-6-25)22-58-21-24-7-9-26(10-8-24)35(50)42-16-18-59-28-11-12-29-30(19-28)40(55)48(39(29)54)33-13-14-34(49)45-38(33)53/h2-12,15,17,19-20,23,31,33H,13-14,16,18,21-22H2,1H3,(H,42,50)(H,43,51)(H,44,46,52)(H,45,49,53)/t31-,33?/m0/s1.

What are the key properties of N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 867.92 g/mol, XLogP of 2.58, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 169317019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).