4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid

C26H26F2N6O7S — CID 87099860

About 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid

4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid (PubChem CID 87099860) has the molecular formula C26H26F2N6O7S and a molecular weight of 604.59 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid
• PubChem CID: 87099860
• Molecular Formula: C26H26F2N6O7S
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.16
• IUPAC Name: 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid
• SMILES: N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F)C(=O)OS(=O)(=O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H26F2N6O7S/c27-21-18(6-7-20(22(21)28)34-12-8-16(9-13-34)33-26-30-10-1-11-31-26)23(35)32-14-19(29)25(38)41-42(39,40)17-4-2-15(3-5-17)24(36)37/h1-7,10-11,16,19H,8-9,12-14,29H2,(H,32,35)(H,36,37)(H,30,31,33)/t19-/m0/s1
• InChIKey: AITHMBZWZFXPNL-IBGZPJMESA-N
• XLogP: 1.52
• TPSA: 193.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid?

The IUPAC name of 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid (CID 87099860) is 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid.

What is the SMILES notation for 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid?

The canonical SMILES for 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid is N[C@@H](CNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F)C(=O)OS(=O)(=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid?

The InChIKey is AITHMBZWZFXPNL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26F2N6O7S/c27-21-18(6-7-20(22(21)28)34-12-8-16(9-13-34)33-26-30-10-1-11-31-26)23(35)32-14-19(29)25(38)41-42(39,40)17-4-2-15(3-5-17)24(36)37/h1-7,10-11,16,19H,8-9,12-14,29H2,(H,32,35)(H,36,37)(H,30,31,33)/t19-/m0/s1.

What are the key properties of 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid?

4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid has a molecular weight of 604.59 g/mol, XLogP of 1.52, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid is sourced from PubChem (CID 87099860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).