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

C37H42N8O9S2 — CID 146037416

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

2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide (PubChem CID 146037416) has the molecular formula C37H42N8O9S2 and a molecular weight of 806.92 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide
• PubChem CID: 146037416
• Molecular Formula: C37H42N8O9S2
• Molecular Weight: 806.92 g/mol
• Exact Mass: 806.25
• IUPAC Name: 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide
• SMILES: C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc(C(=O)C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC5CCO)n4)n3)C(CCO)NC2=O)=N1
• InChI: InChI=1S/C37H42N8O9S2/c1-17-3-5-23(40-17)31-19(21(7-9-46)43-35(31)53)11-28(49)38-13-27(48)25-15-56-37(45-25)34(52)33(51)26-16-55-30(42-26)14-39-29(50)12-20-22(8-10-47)44-36(54)32(20)24-6-4-18(2)41-24/h15-18,21-22,46-47H,3-14H2,1-2H3,(H,38,49)(H,39,50)(H,43,53)(H,44,54)/t17-,18-,21?,22?/m0/s1
• InChIKey: YELKBKYYPAQJAI-HTAFUYNTSA-N
• XLogP: 0.96
• TPSA: 258.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.92
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide (CID 146037416) is 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide is C[C@H]1CCC(C2=C(CC(=O)NCC(=O)c3csc(C(=O)C(=O)c4csc(CNC(=O)CC5=C(C6=N[C@@H](C)CC6)C(=O)NC5CCO)n4)n3)C(CCO)NC2=O)=N1.

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

The InChIKey is YELKBKYYPAQJAI-HTAFUYNTSA-N. The full InChI is InChI=1S/C37H42N8O9S2/c1-17-3-5-23(40-17)31-19(21(7-9-46)43-35(31)53)11-28(49)38-13-27(48)25-15-56-37(45-25)34(52)33(51)26-16-55-30(42-26)14-39-29(50)12-20-22(8-10-47)44-36(54)32(20)24-6-4-18(2)41-24/h15-18,21-22,46-47H,3-14H2,1-2H3,(H,38,49)(H,39,50)(H,43,53)(H,44,54)/t17-,18-,21?,22?/m0/s1.

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

2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide has a molecular weight of 806.92 g/mol, XLogP of 0.96, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-[2-(2-hydroxyethyl)-4-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-1,2-dihydropyrrol-3-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 146037416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).