4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide

C34H44N8O7S2 — CID 167508998

About 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide

4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide (PubChem CID 167508998) has the molecular formula C34H44N8O7S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide.

Molecular Properties

• Compound Name: 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide
• PubChem CID: 167508998
• Molecular Formula: C34H44N8O7S2
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.28
• IUPAC Name: 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide
• SMILES: CC1CCC(CC(=O)NC(C)C(=O)CC(=O)NCC(=O)c2csc(CCc3csc(CNC(=O)CC(=O)CNC(=O)CC4=N[C@@H](C)CC4)n3)n2)=N1
• InChI: InChI=1S/C34H44N8O7S2/c1-19-4-6-22(38-19)10-29(46)35-14-25(43)12-30(47)37-16-34-41-24(17-50-34)8-9-33-42-26(18-51-33)28(45)15-36-31(48)13-27(44)21(3)40-32(49)11-23-7-5-20(2)39-23/h17-21H,4-16H2,1-3H3,(H,35,46)(H,36,48)(H,37,47)(H,40,49)/t19-,20?,21?/m0/s1
• InChIKey: PUNMQUUWPILPCK-MWXLCCTBSA-N
• XLogP: 1.87
• TPSA: 218.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide (CID 167508998) is 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide.

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

The canonical SMILES for 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide is CC1CCC(CC(=O)NC(C)C(=O)CC(=O)NCC(=O)c2csc(CCc3csc(CNC(=O)CC(=O)CNC(=O)CC4=N[C@@H](C)CC4)n3)n2)=N1.

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

The InChIKey is PUNMQUUWPILPCK-MWXLCCTBSA-N. The full InChI is InChI=1S/C34H44N8O7S2/c1-19-4-6-22(38-19)10-29(46)35-14-25(43)12-30(47)37-16-34-41-24(17-50-34)8-9-33-42-26(18-51-33)28(45)15-36-31(48)13-27(44)21(3)40-32(49)11-23-7-5-20(2)39-23/h17-21H,4-16H2,1-3H3,(H,35,46)(H,36,48)(H,37,47)(H,40,49)/t19-,20?,21?/m0/s1.

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

4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide has a molecular weight of 740.91 g/mol, XLogP of 1.87, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)acetyl]amino]-N-[2-[2-[2-[2-[[[4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxobutanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]-3-oxopentanamide is sourced from PubChem (CID 167508998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).