ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C124H116F6N24O24S3 — CID 157240283

About ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (PubChem CID 157240283) has the molecular formula C124H116F6N24O24S3 and a molecular weight of 2536.62 g/mol. Its IUPAC name is ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• PubChem CID: 157240283
• Molecular Formula: C124H116F6N24O24S3
• Molecular Weight: 2536.62 g/mol
• Exact Mass: 2534.77
• IUPAC Name: ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
• SMILES: CC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F.CCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F
• InChI: InChI=1S/C43H42F2N8O8S.C41H38F2N8O8S.C40H36F2N8O8S/c1-4-29(5-2)61-42(56)36(18-25-6-11-38(47-21-25)53-41(55)31-12-15-46-24-37(31)52(3)43(53)57)50-40(54)32-19-34(45)35(20-33(32)44)51-62(58,59)30-9-7-26(8-10-30)28-22-48-39(49-23-28)27-13-16-60-17-14-27;1-23(2)59-40(54)34(16-24-4-9-36(45-19-24)51-39(53)29-10-13-44-22-35(29)50(3)41(51)55)48-38(52)30-17-32(43)33(18-31(30)42)49-60(56,57)28-7-5-25(6-8-28)27-20-46-37(47-21-27)26-11-14-58-15-12-26;1-3-58-39(53)33(16-23-4-9-35(44-19-23)50-38(52)28-10-13-43-22-34(28)49(2)40(50)54)47-37(51)29-17-31(42)32(18-30(29)41)48-59(55,56)27-7-5-24(6-8-27)26-20-45-36(46-21-26)25-11-14-57-15-12-25/h6-12,15,19-24,27,29,36,51H,4-5,13-14,16-18H2,1-3H3,(H,50,54);4-10,13,17-23,26,34,49H,11-12,14-16H2,1-3H3,(H,48,52);4-10,13,17-22,25,33,48H,3,11-12,14-16H2,1-2H3,(H,47,51)/t36-;34-;33-/m000/s1
• InChIKey: AVCZLGJJSYWUJE-SHHALYJKSA-N
• XLogP: 13.00
• TPSA: 619.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 38
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2536.62
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The IUPAC name of ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 157240283) is ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F.CCC(CC)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F.CCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F.

What is the InChIKey of ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

The InChIKey is AVCZLGJJSYWUJE-SHHALYJKSA-N. The full InChI is InChI=1S/C43H42F2N8O8S.C41H38F2N8O8S.C40H36F2N8O8S/c1-4-29(5-2)61-42(56)36(18-25-6-11-38(47-21-25)53-41(55)31-12-15-46-24-37(31)52(3)43(53)57)50-40(54)32-19-34(45)35(20-33(32)44)51-62(58,59)30-9-7-26(8-10-30)28-22-48-39(49-23-28)27-13-16-60-17-14-27;1-23(2)59-40(54)34(16-24-4-9-36(45-19-24)51-39(53)29-10-13-44-22-35(29)50(3)41(51)55)48-38(52)30-17-32(43)33(18-31(30)42)49-60(56,57)28-7-5-25(6-8-28)27-20-46-37(47-21-27)26-11-14-58-15-12-26;1-3-58-39(53)33(16-23-4-9-35(44-19-23)50-38(52)28-10-13-43-22-34(28)49(2)40(50)54)47-37(51)29-17-31(42)32(18-30(29)41)48-59(55,56)27-7-5-24(6-8-27)26-20-45-36(46-21-26)25-11-14-57-15-12-25/h6-12,15,19-24,27,29,36,51H,4-5,13-14,16-18H2,1-3H3,(H,50,54);4-10,13,17-23,26,34,49H,11-12,14-16H2,1-3H3,(H,48,52);4-10,13,17-22,25,33,48H,3,11-12,14-16H2,1-2H3,(H,47,51)/t36-;34-;33-/m000/s1.

What are the key properties of ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?

ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 2536.62 g/mol, XLogP of 13.00, 38 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate;propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 157240283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).