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

C44H45N9O10S2 — CID 170360066

About N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 170360066) has the molecular formula C44H45N9O10S2 and a molecular weight of 924.03 g/mol. Its IUPAC name is N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 170360066
• Molecular Formula: C44H45N9O10S2
• Molecular Weight: 924.03 g/mol
• Exact Mass: 923.27
• IUPAC Name: N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CN(CCNC(=O)c1ccc(COC[C@H](NC(=O)c2ccn(S(C)(=O)=O)c2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C44H45N9O10S2/c1-51(21-18-45-32-10-6-9-31-37(32)43(60)53(42(31)59)35-15-16-36(54)49-41(35)58)22-19-46-38(55)29-13-11-27(12-14-29)24-63-25-33(47-39(56)30-17-20-52(23-30)65(2,61)62)40(57)50-44-48-34(26-64-44)28-7-4-3-5-8-28/h3-14,17,20,23,26,33,35,45H,15-16,18-19,21-22,24-25H2,1-2H3,(H,46,55)(H,47,56)(H,48,50,57)(H,49,54,58)/t33-,35?/m0/s1
• InChIKey: SOXVBIUNSQTCLY-ITLBEBSESA-N
• XLogP: 2.55
• TPSA: 247.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.03
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide (CID 170360066) is N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]ethylcarbamoyl]phenyl]methoxy]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide is CN(CCNC(=O)c1ccc(COC[C@H](NC(=O)c2ccn(S(C)(=O)=O)c2)C(=O)Nc2nc(-c3ccccc3)cs2)cc1)CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is SOXVBIUNSQTCLY-ITLBEBSESA-N. The full InChI is InChI=1S/C44H45N9O10S2/c1-51(21-18-45-32-10-6-9-31-37(32)43(60)53(42(31)59)35-15-16-36(54)49-41(35)58)22-19-46-38(55)29-13-11-27(12-14-29)24-63-25-33(47-39(56)30-17-20-52(23-30)65(2,61)62)40(57)50-44-48-34(26-64-44)28-7-4-3-5-8-28/h3-14,17,20,23,26,33,35,45H,15-16,18-19,21-22,24-25H2,1-2H3,(H,46,55)(H,47,56)(H,48,50,57)(H,49,54,58)/t33-,35?/m0/s1.

What are the key properties of N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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 924.03 g/mol, XLogP of 2.55, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl-methylamino]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 170360066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).