2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide

C37H46N8O5S2 — CID 176600211

About 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide

2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide (PubChem CID 176600211) has the molecular formula C37H46N8O5S2 and a molecular weight of 746.96 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide
• PubChem CID: 176600211
• Molecular Formula: C37H46N8O5S2
• Molecular Weight: 746.96 g/mol
• Exact Mass: 746.30
• IUPAC Name: 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide
• SMILES: C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc(CCc4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC5(C)C)n4)n3)C(C)(C)NC2=O)=N1
• InChI: InChI=1S/C37H46N8O5S2/c1-19-7-10-24(40-19)32-22(36(3,4)44-34(32)49)13-28(47)38-15-27(46)26-18-52-30(43-26)12-9-21-17-51-31(42-21)16-39-29(48)14-23-33(25-11-8-20(2)41-25)35(50)45-37(23,5)6/h17-20H,7-16H2,1-6H3,(H,38,47)(H,39,48)(H,44,49)(H,45,50)/t19-,20-/m0/s1
• InChIKey: KYKKFHBCZOUZFM-PMACEKPBSA-N
• XLogP: 3.74
• TPSA: 183.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.96
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide?

The IUPAC name of 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide (CID 176600211) is 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide?

The canonical SMILES for 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide is C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc(CCc4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC5(C)C)n4)n3)C(C)(C)NC2=O)=N1.

What is the InChIKey of 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide?

The InChIKey is KYKKFHBCZOUZFM-PMACEKPBSA-N. The full InChI is InChI=1S/C37H46N8O5S2/c1-19-7-10-24(40-19)32-22(36(3,4)44-34(32)49)13-28(47)38-15-27(46)26-18-52-30(43-26)12-9-21-17-51-31(42-21)16-39-29(48)14-23-33(25-11-8-20(2)41-25)35(50)45-37(23,5)6/h17-20H,7-16H2,1-6H3,(H,38,47)(H,39,48)(H,44,49)(H,45,50)/t19-,20-/m0/s1.

What are the key properties of 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide?

2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide has a molecular weight of 746.96 g/mol, XLogP of 3.74, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2,2-dimethyl-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1H-pyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 176600211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).