2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide

C32H42F2N6O4 — CID 145101070

About 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide

2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide (PubChem CID 145101070) has the molecular formula C32H42F2N6O4 and a molecular weight of 612.72 g/mol. Its IUPAC name is 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide
• PubChem CID: 145101070
• Molecular Formula: C32H42F2N6O4
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.32
• IUPAC Name: 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCNC(=O)CN)C(=O)CO
• InChI: InChI=1S/C32H42F2N6O4/c1-32(2,3)30(40(29(43)20-41)14-11-26(36)31(44)38-13-12-37-28(42)17-35)27-15-22(24-16-23(33)9-10-25(24)34)19-39(27)18-21-7-5-4-6-8-21/h4-10,15-16,19,26,30,41H,11-14,17-18,20,35-36H2,1-3H3,(H,37,42)(H,38,44)
• InChIKey: UENRILJNOOQFPO-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 155.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

The IUPAC name of 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide (CID 145101070) is 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide.

What is the SMILES notation for 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

The canonical SMILES for 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCC(N)C(=O)NCCNC(=O)CN)C(=O)CO.

What is the InChIKey of 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

The InChIKey is UENRILJNOOQFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N6O4/c1-32(2,3)30(40(29(43)20-41)14-11-26(36)31(44)38-13-12-37-28(42)17-35)27-15-22(24-16-23(33)9-10-25(24)34)19-39(27)18-21-7-5-4-6-8-21/h4-10,15-16,19,26,30,41H,11-14,17-18,20,35-36H2,1-3H3,(H,37,42)(H,38,44).

What are the key properties of 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide has a molecular weight of 612.72 g/mol, XLogP of 2.30, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[(2-aminoacetyl)amino]ethyl]-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide is sourced from PubChem (CID 145101070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).