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

C35H43N9O5S2 — CID 167508986

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

2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide (PubChem CID 167508986) has the molecular formula C35H43N9O5S2 and a molecular weight of 733.92 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide
• PubChem CID: 167508986
• Molecular Formula: C35H43N9O5S2
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.28
• IUPAC Name: 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide
• SMILES: CCC1NC(=O)C(C2=NCCC2)=C1CC(=O)NCc1nc(CCc2nc(C(=O)CNC(=O)NC3=C(C4=NC(C)CC4)C(=O)NC3CC)cs2)cs1
• InChI: InChI=1S/C35H43N9O5S2/c1-4-21-20(30(33(47)42-21)23-7-6-12-36-23)13-27(46)37-15-29-40-19(16-50-29)9-11-28-41-25(17-51-28)26(45)14-38-35(49)44-32-22(5-2)43-34(48)31(32)24-10-8-18(3)39-24/h16-18,21-22H,4-15H2,1-3H3,(H,37,46)(H,42,47)(H,43,48)(H2,38,44,49)
• InChIKey: KWXBIEHVEBCEAX-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 196.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide (CID 167508986) is 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide is CCC1NC(=O)C(C2=NCCC2)=C1CC(=O)NCc1nc(CCc2nc(C(=O)CNC(=O)NC3=C(C4=NC(C)CC4)C(=O)NC3CC)cs2)cs1.

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

The InChIKey is KWXBIEHVEBCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N9O5S2/c1-4-21-20(30(33(47)42-21)23-7-6-12-36-23)13-27(46)37-15-29-40-19(16-50-29)9-11-28-41-25(17-51-28)26(45)14-38-35(49)44-32-22(5-2)43-34(48)31(32)24-10-8-18(3)39-24/h16-18,21-22H,4-15H2,1-3H3,(H,37,46)(H,42,47)(H,43,48)(H2,38,44,49).

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

2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide has a molecular weight of 733.92 g/mol, XLogP of 3.10, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-pyrrol-5-yl)-2-ethyl-5-oxo-1,2-dihydropyrrol-3-yl]-N-[[4-[2-[4-[2-[[2-ethyl-4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-5-oxo-1,2-dihydropyrrol-3-yl]carbamoylamino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]acetamide is sourced from PubChem (CID 167508986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).