(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide

C₃₈H₄₅F₂N₅O₆ — CID 159417511

About (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide (PubChem CID 159417511) has the molecular formula C₃₈H₄₅F₂N₅O₆ and a molecular weight of 705.80 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide
• PubChem CID: 159417511
• Molecular Formula: C₃₈H₄₅F₂N₅O₆
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.33
• IUPAC Name: (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)CO
• InChI: InChI=1S/C38H45F2N5O6/c1-38(2,3)36(32-20-26(29-21-27(39)11-12-30(29)40)23-43(32)22-25-8-5-4-6-9-25)45(35(50)24-46)19-16-31(41)37(51)42-17-7-10-28(47)15-18-44-33(48)13-14-34(44)49/h4-6,8-9,11-14,20-21,23,31,36,46H,7,10,15-19,22,24,41H2,1-3H3,(H,42,51)/t31-,36-/m0/s1
• InChIKey: LPIOQMIVQQMWPN-NWWLCHBLSA-N
• XLogP: 3.89
• TPSA: 155.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide?

The IUPAC name of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide (CID 159417511) is (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide.

What is the SMILES notation for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide?

The canonical SMILES for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCN1C(=O)C=CC1=O)C(=O)CO.

What is the InChIKey of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide?

The InChIKey is LPIOQMIVQQMWPN-NWWLCHBLSA-N. The full InChI is InChI=1S/C38H45F2N5O6/c1-38(2,3)36(32-20-26(29-21-27(39)11-12-30(29)40)23-43(32)22-25-8-5-4-6-9-25)45(35(50)24-46)19-16-31(41)37(51)42-17-7-10-28(47)15-18-44-33(48)13-14-34(44)49/h4-6,8-9,11-14,20-21,23,31,36,46H,7,10,15-19,22,24,41H2,1-3H3,(H,42,51)/t31-,36-/m0/s1.

What are the key properties of (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide?

(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide has a molecular weight of 705.80 g/mol, XLogP of 3.89, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-N-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]butanamide is sourced from PubChem (CID 159417511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159417511 — identifiers, structure, computed properties (public domain)

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