4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide

C33H47N7O8S — CID 170088458

About 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide

4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide (PubChem CID 170088458) has the molecular formula C33H47N7O8S and a molecular weight of 701.85 g/mol. Its IUPAC name is 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide
• PubChem CID: 170088458
• Molecular Formula: C33H47N7O8S
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.32
• IUPAC Name: 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide
• SMILES: CNC(=O)CCC(C)(C)SCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C33H47N7O8S/c1-33(2,16-15-25(41)34-3)49-22-38-28(44)20-37-32(48)24(18-23-10-6-4-7-11-23)39-29(45)21-36-27(43)19-35-26(42)12-8-5-9-17-40-30(46)13-14-31(40)47/h4,6-7,10-11,13-14,24H,5,8-9,12,15-22H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,37,48)(H,38,44)(H,39,45)
• InChIKey: OCOPVFLAQZEOON-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 211.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

The IUPAC name of 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide (CID 170088458) is 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide.

What is the SMILES notation for 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

The canonical SMILES for 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide is CNC(=O)CCC(C)(C)SCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

The InChIKey is OCOPVFLAQZEOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O8S/c1-33(2,16-15-25(41)34-3)49-22-38-28(44)20-37-32(48)24(18-23-10-6-4-7-11-23)39-29(45)21-36-27(43)19-35-26(42)12-8-5-9-17-40-30(46)13-14-31(40)47/h4,6-7,10-11,13-14,24H,5,8-9,12,15-22H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,37,48)(H,38,44)(H,39,45).

What are the key properties of 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide?

4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide has a molecular weight of 701.85 g/mol, XLogP of -0.34, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide is sourced from PubChem (CID 170088458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).