(2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid

C31H24F2N9O7S+ — CID 131954230

About (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (PubChem CID 131954230) has the molecular formula C31H24F2N9O7S+ and a molecular weight of 704.65 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
• PubChem CID: 131954230
• Molecular Formula: C31H24F2N9O7S+
• Molecular Weight: 704.65 g/mol
• Exact Mass: 704.15
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid
• SMILES: C[N+]1=C2C=NC=CC2C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5cncn5)cn4)cc3F)C(=O)O)cc2)C1=O
• InChI: InChI=1S/C31H23F2N9O7S/c1-40-25-14-34-9-8-21(25)29(44)42(31(40)47)19-4-2-17(3-5-19)10-24(30(45)46)38-28(43)27-22(32)11-18(12-23(27)33)39-50(48,49)26-7-6-20(13-36-26)41-16-35-15-37-41/h2-9,11-16,21,24H,10H2,1H3,(H2-,38,39,43,45,46)/p+1/t21?,24-/m0/s1
• InChIKey: LNJODNFRYBABOD-FHZUCYEKSA-O
• XLogP: 1.93
• TPSA: 208.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.65
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (CID 131954230) is (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid is C[N+]1=C2C=NC=CC2C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(-n5cncn5)cn4)cc3F)C(=O)O)cc2)C1=O.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?

The InChIKey is LNJODNFRYBABOD-FHZUCYEKSA-O. The full InChI is InChI=1S/C31H23F2N9O7S/c1-40-25-14-34-9-8-21(25)29(44)42(31(40)47)19-4-2-17(3-5-19)10-24(30(45)46)38-28(43)27-22(32)11-18(12-23(27)33)39-50(48,49)26-7-6-20(13-36-26)41-16-35-15-37-41/h2-9,11-16,21,24H,10H2,1H3,(H2-,38,39,43,45,46)/p+1/t21?,24-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid has a molecular weight of 704.65 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).