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

C49H46N8O12S2 — CID 169317053

About N-[(2S)-3-[[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 169317053) has the molecular formula C49H46N8O12S2 and a molecular weight of 1003.08 g/mol. Its IUPAC name is N-[(2S)-3-[[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 169317053
• Molecular Formula: C49H46N8O12S2
• Molecular Weight: 1003.08 g/mol
• Exact Mass: 1002.27
• IUPAC Name: N-[(2S)-3-[[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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)NCCOc3cccc(OCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C49H46N8O12S2/c1-71(65,66)56-21-18-33(26-56)44(60)52-39(45(61)55-49-53-40(29-70-49)31-6-3-2-4-7-31)28-67-27-30-10-12-32(13-11-30)43(59)51-20-23-69-36-9-5-8-35(25-36)68-22-19-50-34-14-15-37-38(24-34)48(64)57(47(37)63)41-16-17-42(58)54-46(41)62/h2-15,18,21,24-26,29,39,41,50H,16-17,19-20,22-23,27-28H2,1H3,(H,51,59)(H,52,60)(H,53,55,61)(H,54,58,62)/t39-,41?/m0/s1
• InChIKey: VCPZEOVGJJVFDH-JFKYFZFSSA-N
• XLogP: 4.07
• TPSA: 262.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.08
LogP ≤ 5	4.07
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-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 169317053) is N-[(2S)-3-[[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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)NCCOc3cccc(OCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1.

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

The InChIKey is VCPZEOVGJJVFDH-JFKYFZFSSA-N. The full InChI is InChI=1S/C49H46N8O12S2/c1-71(65,66)56-21-18-33(26-56)44(60)52-39(45(61)55-49-53-40(29-70-49)31-6-3-2-4-7-31)28-67-27-30-10-12-32(13-11-30)43(59)51-20-23-69-36-9-5-8-35(25-36)68-22-19-50-34-14-15-37-38(24-34)48(64)57(47(37)63)41-16-17-42(58)54-46(41)62/h2-15,18,21,24-26,29,39,41,50H,16-17,19-20,22-23,27-28H2,1H3,(H,51,59)(H,52,60)(H,53,55,61)(H,54,58,62)/t39-,41?/m0/s1.

What are the key properties of N-[(2S)-3-[[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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 1003.08 g/mol, XLogP of 4.07, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[4-[2-[3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]phenoxy]ethylcarbamoyl]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 169317053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).