(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid

C34H32F2N6O8S — CID 137471610

About (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid

(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid (PubChem CID 137471610) has the molecular formula C34H32F2N6O8S and a molecular weight of 722.73 g/mol. Its IUPAC name is (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
• PubChem CID: 137471610
• Molecular Formula: C34H32F2N6O8S
• Molecular Weight: 722.73 g/mol
• Exact Mass: 722.20
• IUPAC Name: (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
• SMILES: Cc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C#CC(C)(C)C)cc4)cc3F)C(=O)O)cn2)c1=O
• InChI: InChI=1S/C34H32F2N6O8S/c1-19-18-41(5)33(48)42(31(19)45)28-11-6-20(17-37-28)14-27(32(46)47)39-30(44)23-15-25(36)26(16-24(23)35)40-51(49,50)22-9-7-21(8-10-22)38-29(43)12-13-34(2,3)4/h6-11,15-18,27,40H,14H2,1-5H3,(H,38,43)(H,39,44)(H,46,47)/t27-/m0/s1
• InChIKey: BWXUNTFUZCMUKM-MHZLTWQESA-N
• XLogP: 2.73
• TPSA: 198.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.73
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid (CID 137471610) is (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid is Cc1cn(C)c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(NC(=O)C#CC(C)(C)C)cc4)cc3F)C(=O)O)cn2)c1=O.

What is the InChIKey of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?

The InChIKey is BWXUNTFUZCMUKM-MHZLTWQESA-N. The full InChI is InChI=1S/C34H32F2N6O8S/c1-19-18-41(5)33(48)42(31(19)45)28-11-6-20(17-37-28)14-27(32(46)47)39-30(44)23-15-25(36)26(16-24(23)35)40-51(49,50)22-9-7-21(8-10-22)38-29(43)12-13-34(2,3)4/h6-11,15-18,27,40H,14H2,1-5H3,(H,38,43)(H,39,44)(H,46,47)/t27-/m0/s1.

What are the key properties of (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid?

(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid has a molecular weight of 722.73 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 137471610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).