5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid

C43H59AlF2N6O7 — CID 163946917

About 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid

5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid (PubChem CID 163946917) has the molecular formula C43H59AlF2N6O7 and a molecular weight of 836.96 g/mol. Its IUPAC name is 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid
• PubChem CID: 163946917
• Molecular Formula: C43H59AlF2N6O7
• Molecular Weight: 836.96 g/mol
• Exact Mass: 836.42
• IUPAC Name: 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C(CC(=O)O)CC(C)(C)[Al]1CCC1)C(=O)CO
• InChI: InChI=1S/C40H53F2N6O7.C3H6.Al/c1-25(2)17-27(19-36(52)53)38(54)46-21-34(50)44-14-15-45-39(55)32(43)13-16-48(35(51)24-49)37(40(3,4)5)33-18-28(30-20-29(41)11-12-31(30)42)23-47(33)22-26-9-7-6-8-10-26;1-3-2;/h6-12,18,20,23,27,32,37,49H,13-17,19,21-22,24,43H2,1-5H3,(H,44,50)(H,45,55)(H,46,54)(H,52,53);1-3H2;/t27?,32-,37-;;/m0../s1
• InChIKey: RVXFRFNEGCBXJD-QGVNGPEESA-N
• XLogP: 4.62
• TPSA: 196.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.96
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid?

The IUPAC name of 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid (CID 163946917) is 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid.

What is the SMILES notation for 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid?

The canonical SMILES for 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCNC(=O)CNC(=O)C(CC(=O)O)CC(C)(C)[Al]1CCC1)C(=O)CO.

What is the InChIKey of 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid?

The InChIKey is RVXFRFNEGCBXJD-QGVNGPEESA-N. The full InChI is InChI=1S/C40H53F2N6O7.C3H6.Al/c1-25(2)17-27(19-36(52)53)38(54)46-21-34(50)44-14-15-45-39(55)32(43)13-16-48(35(51)24-49)37(40(3,4)5)33-18-28(30-20-29(41)11-12-31(30)42)23-47(33)22-26-9-7-6-8-10-26;1-3-2;/h6-12,18,20,23,27,32,37,49H,13-17,19,21-22,24,43H2,1-5H3,(H,44,50)(H,45,55)(H,46,54)(H,52,53);1-3H2;/t27?,32-,37-;;/m0../s1.

What are the key properties of 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid?

5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 836.96 g/mol, XLogP of 4.62, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(alumetan-1-yl)-3-[[2-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 163946917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).