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

C44H44N8O10S2 — CID 170360063

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

N-[(2S)-3-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170360063) has the molecular formula C44H44N8O10S2 and a molecular weight of 909.02 g/mol. Its IUPAC name is N-[(2S)-3-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170360063
• Molecular Formula: C44H44N8O10S2
• Molecular Weight: 909.02 g/mol
• Exact Mass: 908.26
• IUPAC Name: N-[(2S)-3-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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)NCCCCCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)C(=O)Nc2nc(-c3ccccc3)cs2)c1
• InChI: InChI=1S/C44H44N8O10S2/c1-64(60,61)51-21-18-30(23-51)39(55)47-34(40(56)50-44-48-35(26-63-44)28-8-4-2-5-9-28)25-62-24-27-10-12-29(13-11-27)38(54)46-20-7-3-6-19-45-31-14-15-32-33(22-31)43(59)52(42(32)58)36-16-17-37(53)49-41(36)57/h2,4-5,8-15,18,21-23,26,34,36,45H,3,6-7,16-17,19-20,24-25H2,1H3,(H,46,54)(H,47,55)(H,48,50,56)(H,49,53,57)/t34-,36?/m0/s1
• InChIKey: CIQSNXQCEBYZNF-KNPJQLEMSA-N
• XLogP: 3.79
• TPSA: 244.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.02
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170360063) is N-[(2S)-3-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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)NCCCCCNc3ccc4c(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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is CIQSNXQCEBYZNF-KNPJQLEMSA-N. The full InChI is InChI=1S/C44H44N8O10S2/c1-64(60,61)51-21-18-30(23-51)39(55)47-34(40(56)50-44-48-35(26-63-44)28-8-4-2-5-9-28)25-62-24-27-10-12-29(13-11-27)38(54)46-20-7-3-6-19-45-31-14-15-32-33(22-31)43(59)52(42(32)58)36-16-17-37(53)49-41(36)57/h2,4-5,8-15,18,21-23,26,34,36,45H,3,6-7,16-17,19-20,24-25H2,1H3,(H,46,54)(H,47,55)(H,48,50,56)(H,49,53,57)/t34-,36?/m0/s1.

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

N-[(2S)-3-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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 909.02 g/mol, XLogP of 3.79, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentylcarbamoyl]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 170360063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).