(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

C35H33F2N7O8S — CID 131954221

About (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 131954221) has the molecular formula C35H33F2N7O8S and a molecular weight of 749.75 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
• PubChem CID: 131954221
• Molecular Formula: C35H33F2N7O8S
• Molecular Weight: 749.75 g/mol
• Exact Mass: 749.21
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid
• SMILES: COC1CC2C(=O)N(c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(-c6ncccn6)cc5)cc4F)C(=O)O)cc3)C(=O)N(C)C2CN1
• InChI: InChI=1S/C35H33F2N7O8S/c1-43-28-18-40-29(52-2)17-24(28)33(46)44(35(43)49)22-8-4-19(5-9-22)14-27(34(47)48)41-32(45)30-25(36)15-21(16-26(30)37)42-53(50,51)23-10-6-20(7-11-23)31-38-12-3-13-39-31/h3-13,15-16,24,27-29,40,42H,14,17-18H2,1-2H3,(H,41,45)(H,47,48)/t24?,27-,28?,29?/m0/s1
• InChIKey: ZJURFRWWQMLEHN-ANSVBVDISA-N
• XLogP: 3.00
• TPSA: 200.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.75
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 131954221) is (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-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-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is COC1CC2C(=O)N(c3ccc(C[C@H](NC(=O)c4c(F)cc(NS(=O)(=O)c5ccc(-c6ncccn6)cc5)cc4F)C(=O)O)cc3)C(=O)N(C)C2CN1.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?

The InChIKey is ZJURFRWWQMLEHN-ANSVBVDISA-N. The full InChI is InChI=1S/C35H33F2N7O8S/c1-43-28-18-40-29(52-2)17-24(28)33(46)44(35(43)49)22-8-4-19(5-9-22)14-27(34(47)48)41-32(45)30-25(36)15-21(16-26(30)37)42-53(50,51)23-10-6-20(7-11-23)31-38-12-3-13-39-31/h3-13,15-16,24,27-29,40,42H,14,17-18H2,1-2H3,(H,41,45)(H,47,48)/t24?,27-,28?,29?/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 749.75 g/mol, XLogP of 3.00, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-(6-methoxy-1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 131954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).