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

C33H30F2N8O7S — CID 131953833

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

(2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (PubChem CID 131953833) has the molecular formula C33H30F2N8O7S and a molecular weight of 720.72 g/mol. Its IUPAC name is (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
• PubChem CID: 131953833
• Molecular Formula: C33H30F2N8O7S
• Molecular Weight: 720.72 g/mol
• Exact Mass: 720.19
• IUPAC Name: (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
• SMILES: CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5ncccn5)cc4)cc3F)C(=O)O)nc2)C(=O)C2CCNCC21
• InChI: InChI=1S/C33H30F2N8O7S/c1-42-28-17-36-12-9-22(28)31(45)43(33(42)48)20-6-5-19(39-16-20)13-27(32(46)47)40-30(44)23-14-25(35)26(15-24(23)34)41-51(49,50)21-7-3-18(4-8-21)29-37-10-2-11-38-29/h2-8,10-11,14-16,22,27-28,36,41H,9,12-13,17H2,1H3,(H,40,44)(H,46,47)/t22?,27-,28?/m0/s1
• InChIKey: TYTHNXBJJHEPAC-MEHFANQYSA-N
• XLogP: 2.42
• TPSA: 203.89 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	720.72
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (CID 131953833) is (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is CN1C(=O)N(c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5ncccn5)cc4)cc3F)C(=O)O)nc2)C(=O)C2CCNCC21.

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

The InChIKey is TYTHNXBJJHEPAC-MEHFANQYSA-N. The full InChI is InChI=1S/C33H30F2N8O7S/c1-42-28-17-36-12-9-22(28)31(45)43(33(42)48)20-6-5-19(39-16-20)13-27(32(46)47)40-30(44)23-14-25(35)26(15-24(23)34)41-51(49,50)21-7-3-18(4-8-21)29-37-10-2-11-38-29/h2-8,10-11,14-16,22,27-28,36,41H,9,12-13,17H2,1H3,(H,40,44)(H,46,47)/t22?,27-,28?/m0/s1.

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

(2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid has a molecular weight of 720.72 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,5-difluoro-4-[(4-pyrimidin-2-ylphenyl)sulfonylamino]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 131953833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).