(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate

C51H60F2N10O12 — CID 130469458

About (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate (PubChem CID 130469458) has the molecular formula C51H60F2N10O12 and a molecular weight of 1043.09 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate
• PubChem CID: 130469458
• Molecular Formula: C51H60F2N10O12
• Molecular Weight: 1043.09 g/mol
• Exact Mass: 1042.44
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)Cc1ccncc1)C(=O)NCCCC(=O)ON1C(=O)CCC1=O)C(=O)CO
• InChI: InChI=1S/C51H60F2N10O12/c1-51(2,3)48(39-23-33(35-24-34(52)11-12-36(35)53)29-61(39)28-32-8-5-4-6-9-32)62(46(71)30-64)21-17-37(49(73)56-18-7-10-47(72)75-63-44(69)13-14-45(63)70)60-50(74)38(25-40(54)65)59-43(68)27-58-42(67)26-57-41(66)22-31-15-19-55-20-16-31/h4-6,8-9,11-12,15-16,19-20,23-24,29,37-38,48,64H,7,10,13-14,17-18,21-22,25-28,30H2,1-3H3,(H2,54,65)(H,56,73)(H,57,66)(H,58,67)(H,59,68)(H,60,74)
• InChIKey: HUXSVKBPIXIQDR-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 310.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.09
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate (CID 130469458) is (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(NC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)Cc1ccncc1)C(=O)NCCCC(=O)ON1C(=O)CCC1=O)C(=O)CO.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate?

The InChIKey is HUXSVKBPIXIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F2N10O12/c1-51(2,3)48(39-23-33(35-24-34(52)11-12-36(35)53)29-61(39)28-32-8-5-4-6-9-32)62(46(71)30-64)21-17-37(49(73)56-18-7-10-47(72)75-63-44(69)13-14-45(63)70)60-50(74)38(25-40(54)65)59-43(68)27-58-42(67)26-57-41(66)22-31-15-19-55-20-16-31/h4-6,8-9,11-12,15-16,19-20,23-24,29,37-38,48,64H,7,10,13-14,17-18,21-22,25-28,30H2,1-3H3,(H2,54,65)(H,56,73)(H,57,66)(H,58,67)(H,59,68)(H,60,74).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate has a molecular weight of 1043.09 g/mol, XLogP of 1.00, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[2-[[4-amino-4-oxo-2-[[2-[[2-[(2-pyridin-4-ylacetyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate is sourced from PubChem (CID 130469458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).