5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid

C43H60F2N8O8 — CID 145216317

About 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid

5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 145216317) has the molecular formula C43H60F2N8O8 and a molecular weight of 855.00 g/mol. Its IUPAC name is 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid
• PubChem CID: 145216317
• Molecular Formula: C43H60F2N8O8
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.45
• IUPAC Name: 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid
• SMILES: CC(=O)NC(CCCCNC(=O)CCC(N)C(=O)O)C(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H60F2N8O8/c1-27(55)51-35(12-8-9-18-48-37(56)16-15-34(47)42(60)61)41(59)50-20-19-49-40(58)33(46)17-21-53(38(57)26-54)39(43(2,3)4)36-22-29(31-23-30(44)13-14-32(31)45)25-52(36)24-28-10-6-5-7-11-28/h5-7,10-11,13-14,22-23,25,33-35,39,54H,8-9,12,15-21,24,26,46-47H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,51,55)(H,60,61)
• InChIKey: RELVNLCTPJFSLZ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 251.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid?

The IUPAC name of 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid (CID 145216317) is 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid.

What is the SMILES notation for 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid?

The canonical SMILES for 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid is CC(=O)NC(CCCCNC(=O)CCC(N)C(=O)O)C(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid?

The InChIKey is RELVNLCTPJFSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60F2N8O8/c1-27(55)51-35(12-8-9-18-48-37(56)16-15-34(47)42(60)61)41(59)50-20-19-49-40(58)33(46)17-21-53(38(57)26-54)39(43(2,3)4)36-22-29(31-23-30(44)13-14-32(31)45)25-52(36)24-28-10-6-5-7-11-28/h5-7,10-11,13-14,22-23,25,33-35,39,54H,8-9,12,15-21,24,26,46-47H2,1-4H3,(H,48,56)(H,49,58)(H,50,59)(H,51,55)(H,60,61).

What are the key properties of 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid?

5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 855.00 g/mol, XLogP of 2.32, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-acetamido-6-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-6-oxohexyl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 145216317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).