4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C43H58N6O10S — CID 123277092

About 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 123277092) has the molecular formula C43H58N6O10S and a molecular weight of 851.04 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 123277092
• Molecular Formula: C43H58N6O10S
• Molecular Weight: 851.04 g/mol
• Exact Mass: 850.39
• IUPAC Name: 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC(=O)OC(CC(C(C)C)N(C)C(=O)CNC(=O)C1CCCCN1C(=O)CCCCCN1C(=O)C=CC1=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1
• InChI: InChI=1S/C43H58N6O10S/c1-27(2)34(24-35(59-29(4)50)42-46-32(26-60-42)40(55)45-31(22-28(3)43(57)58)23-30-14-8-6-9-15-30)47(5)39(54)25-44-41(56)33-16-11-13-20-48(33)36(51)17-10-7-12-21-49-37(52)18-19-38(49)53/h6,8-9,14-15,18-19,26-28,31,33-35H,7,10-13,16-17,20-25H2,1-5H3,(H,44,56)(H,45,55)(H,57,58)
• InChIKey: NYCKDXJJQDAHJU-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 212.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.04
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 123277092) is 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC(=O)OC(CC(C(C)C)N(C)C(=O)CNC(=O)C1CCCCN1C(=O)CCCCCN1C(=O)C=CC1=O)c1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)cs1.

What is the InChIKey of 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is NYCKDXJJQDAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N6O10S/c1-27(2)34(24-35(59-29(4)50)42-46-32(26-60-42)40(55)45-31(22-28(3)43(57)58)23-30-14-8-6-9-15-30)47(5)39(54)25-44-41(56)33-16-11-13-20-48(33)36(51)17-10-7-12-21-49-37(52)18-19-38(49)53/h6,8-9,14-15,18-19,26-28,31,33-35H,7,10-13,16-17,20-25H2,1-5H3,(H,44,56)(H,45,55)(H,57,58).

What are the key properties of 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 851.04 g/mol, XLogP of 4.05, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-3-[[2-[[1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 123277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).