2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide

C47H65F2N9O9 — CID 145373269

About 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide

2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide (PubChem CID 145373269) has the molecular formula C47H65F2N9O9 and a molecular weight of 938.09 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide
• PubChem CID: 145373269
• Molecular Formula: C47H65F2N9O9
• Molecular Weight: 938.09 g/mol
• Exact Mass: 937.49
• IUPAC Name: 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide
• SMILES: C=C(O)C(C)(C)C(C)NCC(=O)NCCNC(=O)C(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)C(CC(N)=O)NC(=O)CNC(C)=O
• InChI: InChI=1S/C47H65F2N9O9/c1-28(47(7,8)29(2)60)53-23-40(63)51-17-18-52-44(66)36(56-45(67)37(22-39(50)62)55-41(64)24-54-30(3)61)16-19-58(42(65)27-59)43(46(4,5)6)38-20-32(34-21-33(48)14-15-35(34)49)26-57(38)25-31-12-10-9-11-13-31/h9-15,20-21,26,28,36-37,43,53,59-60H,2,16-19,22-25,27H2,1,3-8H3,(H2,50,62)(H,51,63)(H,52,66)(H,54,61)(H,55,64)(H,56,67)
• InChIKey: JDYDUKHUHXZGSO-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 266.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.09
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide?

The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide (CID 145373269) is 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide is C=C(O)C(C)(C)C(C)NCC(=O)NCCNC(=O)C(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)C(CC(N)=O)NC(=O)CNC(C)=O.

What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide?

The InChIKey is JDYDUKHUHXZGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65F2N9O9/c1-28(47(7,8)29(2)60)53-23-40(63)51-17-18-52-44(66)36(56-45(67)37(22-39(50)62)55-41(64)24-54-30(3)61)16-19-58(42(65)27-59)43(46(4,5)6)38-20-32(34-21-33(48)14-15-35(34)49)26-57(38)25-31-12-10-9-11-13-31/h9-15,20-21,26,28,36-37,43,53,59-60H,2,16-19,22-25,27H2,1,3-8H3,(H2,50,62)(H,51,63)(H,52,66)(H,54,61)(H,55,64)(H,56,67).

What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide?

2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide has a molecular weight of 938.09 g/mol, XLogP of 2.07, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-acetamidoacetyl)amino]-N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-[2-[[2-[(4-hydroxy-3,3-dimethylpent-4-en-2-yl)amino]acetyl]amino]ethylamino]-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 145373269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).