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

C34H26F2N7O7S+ — CID 131954217

About (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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-[(4-pyrimidin-2-ylphenyl)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 131954217) has the molecular formula C34H26F2N7O7S+ and a molecular weight of 714.69 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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-[(4-pyrimidin-2-ylphenyl)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: 131954217
• Molecular Formula: C34H26F2N7O7S+
• Molecular Weight: 714.69 g/mol
• Exact Mass: 714.16
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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(-c5ncccn5)cc4)cc3F)C(=O)O)cc2)C1=O
• InChI: InChI=1S/C34H25F2N7O7S/c1-42-28-18-37-14-11-24(28)32(45)43(34(42)48)22-7-3-19(4-8-22)15-27(33(46)47)40-31(44)29-25(35)16-21(17-26(29)36)41-51(49,50)23-9-5-20(6-10-23)30-38-12-2-13-39-30/h2-14,16-18,24,27H,15H2,1H3,(H2-,40,41,44,46,47)/p+1/t24?,27-/m0/s1
• InChIKey: QOMMVDYDMWLOPZ-WKDCXCOVSA-O
• XLogP: 3.41
• TPSA: 191.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(4-pyrimidin-2-ylphenyl)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-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxo-4aH-pyrido[3,4-d]pyrimidin-1-ium-3-yl)phenyl]propanoic acid (CID 131954217) is (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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-[(4-pyrimidin-2-ylphenyl)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-[(4-pyrimidin-2-ylphenyl)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(-c5ncccn5)cc4)cc3F)C(=O)O)cc2)C1=O.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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 QOMMVDYDMWLOPZ-WKDCXCOVSA-O. The full InChI is InChI=1S/C34H25F2N7O7S/c1-42-28-18-37-14-11-24(28)32(45)43(34(42)48)22-7-3-19(4-8-22)15-27(33(46)47)40-31(44)29-25(35)16-21(17-26(29)36)41-51(49,50)23-9-5-20(6-10-23)30-38-12-2-13-39-30/h2-14,16-18,24,27H,15H2,1H3,(H2-,40,41,44,46,47)/p+1/t24?,27-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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-[(4-pyrimidin-2-ylphenyl)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 714.69 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)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 131954217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).