(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate

C54H65F2N9O12 — CID 159231479

About (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate (PubChem CID 159231479) has the molecular formula C54H65F2N9O12 and a molecular weight of 1070.16 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate
• PubChem CID: 159231479
• Molecular Formula: C54H65F2N9O12
• Molecular Weight: 1070.16 g/mol
• Exact Mass: 1069.47
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate
• SMILES: C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C54H65F2N9O12/c1-32(24-43(67)33(2)60-45(69)25-34-17-21-58-22-18-34)51(74)62-41(28-44(57)68)53(76)61-40(52(75)59-20-9-12-49(73)77-65-46(70)15-16-47(65)71)19-23-64(48(72)31-66)50(54(3,4)5)42-26-36(38-27-37(55)13-14-39(38)56)30-63(42)29-35-10-7-6-8-11-35/h6-8,10-11,13-14,17-18,21-22,26-27,30,32-33,40-41,50,66H,9,12,15-16,19-20,23-25,28-29,31H2,1-5H3,(H2,57,68)(H,59,75)(H,60,69)(H,61,76)(H,62,74)/t32-,33-,40-,41-,50-/m0/s1
• InChIKey: KSYNZPIHNIKDMS-PCPRARSMSA-N
• XLogP: 2.87
• TPSA: 298.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.16
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate (CID 159231479) is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate is C[C@H](NC(=O)Cc1ccncc1)C(=O)C[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCCC(=O)ON1C(=O)CCC1=O.

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

The InChIKey is KSYNZPIHNIKDMS-PCPRARSMSA-N. The full InChI is InChI=1S/C54H65F2N9O12/c1-32(24-43(67)33(2)60-45(69)25-34-17-21-58-22-18-34)51(74)62-41(28-44(57)68)53(76)61-40(52(75)59-20-9-12-49(73)77-65-46(70)15-16-47(65)71)19-23-64(48(72)31-66)50(54(3,4)5)42-26-36(38-27-37(55)13-14-39(38)56)30-63(42)29-35-10-7-6-8-11-35/h6-8,10-11,13-14,17-18,21-22,26-27,30,32-33,40-41,50,66H,9,12,15-16,19-20,23-25,28-29,31H2,1-5H3,(H2,57,68)(H,59,75)(H,60,69)(H,61,76)(H,62,74)/t32-,33-,40-,41-,50-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-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-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate has a molecular weight of 1070.16 g/mol, XLogP of 2.87, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,5S)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]butanoate is sourced from PubChem (CID 159231479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).