4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide

C33H49N7O8 — CID 163491657

About 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide

4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide (PubChem CID 163491657) has the molecular formula C33H49N7O8 and a molecular weight of 671.80 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide
• PubChem CID: 163491657
• Molecular Formula: C33H49N7O8
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.36
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide
• SMILES: CCC(C)(CC)C1CC(=O)N(CC(C=O)CNCC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCCCC(N)=O)C1=O
• InChI: InChI=1S/C33H49N7O8/c1-4-33(3,5-2)24-15-30(46)40(32(24)48)20-23(21-41)16-35-17-27(43)37-19-29(45)39-25(14-22-10-7-6-8-11-22)31(47)38-18-28(44)36-13-9-12-26(34)42/h6-8,10-11,21,23-25,35H,4-5,9,12-20H2,1-3H3,(H2,34,42)(H,36,44)(H,37,43)(H,38,47)(H,39,45)
• InChIKey: CNDXXFRTGFYITC-UHFFFAOYSA-N
• XLogP: -1.07
• TPSA: 225.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide (CID 163491657) is 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide is CCC(C)(CC)C1CC(=O)N(CC(C=O)CNCC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NCC(=O)NCCCC(N)=O)C1=O.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide?

The InChIKey is CNDXXFRTGFYITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O8/c1-4-33(3,5-2)24-15-30(46)40(32(24)48)20-23(21-41)16-35-17-27(43)37-19-29(45)39-25(14-22-10-7-6-8-11-22)31(47)38-18-28(44)36-13-9-12-26(34)42/h6-8,10-11,21,23-25,35H,4-5,9,12-20H2,1-3H3,(H2,34,42)(H,36,44)(H,37,43)(H,38,47)(H,39,45).

What are the key properties of 4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide?

4-[[2-[[2-[[2-[[2-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide has a molecular weight of 671.80 g/mol, XLogP of -1.07, 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-[[2-formyl-3-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]propyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanamide is sourced from PubChem (CID 163491657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).