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

C37H50N8O7S2 — CID 176600220

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

4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide (PubChem CID 176600220) has the molecular formula C37H50N8O7S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is 4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide.

Molecular Properties

• Compound Name: 4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide
• PubChem CID: 176600220
• Molecular Formula: C37H50N8O7S2
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.32
• IUPAC Name: 4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide
• SMILES: C[C@H]1CCC(CC(=O)NC(C)(C)C(=O)CC(=O)NCC(=O)c2csc(CCc3csc(CNC(=O)CC(=O)C(C)(C)NC(=O)CC4=N[C@@H](C)CC4)n3)n2)=N1
• InChI: InChI=1S/C37H50N8O7S2/c1-21-7-9-23(40-21)13-32(51)44-36(3,4)28(47)15-30(49)38-17-27(46)26-20-54-34(43-26)12-11-25-19-53-35(42-25)18-39-31(50)16-29(48)37(5,6)45-33(52)14-24-10-8-22(2)41-24/h19-22H,7-18H2,1-6H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/t21-,22-/m0/s1
• InChIKey: QHGKGHIYLIAZJC-VXKWHMMOSA-N
• XLogP: 3.03
• TPSA: 218.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	3.03
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-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide?

The IUPAC name of 4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide (CID 176600220) is 4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide.

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

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

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

The InChIKey is QHGKGHIYLIAZJC-VXKWHMMOSA-N. The full InChI is InChI=1S/C37H50N8O7S2/c1-21-7-9-23(40-21)13-32(51)44-36(3,4)28(47)15-30(49)38-17-27(46)26-20-54-34(43-26)12-11-25-19-53-35(42-25)18-39-31(50)16-29(48)37(5,6)45-33(52)14-24-10-8-22(2)41-24/h19-22H,7-18H2,1-6H3,(H,38,49)(H,39,50)(H,44,51)(H,45,52)/t21-,22-/m0/s1.

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

4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide has a molecular weight of 782.99 g/mol, XLogP of 3.03, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-N-[[4-[2-[4-[2-[[4-methyl-4-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methyl]-3-oxopentanamide is sourced from PubChem (CID 176600220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).