(2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid

C38H34F2N8O9S — CID 122482513

IUPAC(2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
SMILESCOc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4cc(F)c(NS(=O)(=O)c5ccc(-c6cnc(COC(C)C)nc6)cc5)cc4F)C(=O)O)nc3)c(=O)n(C)c2cn1
InChIInChI=1S/C38H34F2N8O9S/c1-20(2)57-19-33-42-15-22(16-43-33)21-5-9-25(10-6-21)58(54,55)46-30-14-28(39)26(12-29(30)40)35(49)45-31(37(51)52)11-23-7-8-24(17-41-23)48-36(50)27-13-34(56-4)44-18-32(27)47(3)38(48)53/h5-10,12-18,20,31,46H,11,19H2,1-4H3,(H,45,49)(H,51,52)/t31-/m0/s1
InChIKeyAWSSTISWBHWSDG-HKBQPEDESA-N
MW816.80 g/mol
LogP3.37
Rot. Bonds14

About (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid

(2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (PubChem CID 122482513) has the molecular formula C38H34F2N8O9S and a molecular weight of 816.80 g/mol. Its IUPAC name is (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
PubChem CID122482513
Molecular FormulaC38H34F2N8O9S
Molecular Weight816.80 g/mol
Exact Mass816.21
IUPAC Name(2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid
SMILESCOc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4cc(F)c(NS(=O)(=O)c5ccc(-c6cnc(COC(C)C)nc6)cc5)cc4F)C(=O)O)nc3)c(=O)n(C)c2cn1
InChIInChI=1S/C38H34F2N8O9S/c1-20(2)57-19-33-42-15-22(16-43-33)21-5-9-25(10-6-21)58(54,55)46-30-14-28(39)26(12-29(30)40)35(49)45-31(37(51)52)11-23-7-8-24(17-41-23)48-36(50)27-13-34(56-4)44-18-32(27)47(3)38(48)53/h5-10,12-18,20,31,46H,11,19H2,1-4H3,(H,45,49)(H,51,52)/t31-/m0/s1
InChIKeyAWSSTISWBHWSDG-HKBQPEDESA-N
XLogP3.37
TPSA226.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid (CID 122482513) is (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is COc1cc2c(=O)n(-c3ccc(C[C@H](NC(=O)c4cc(F)c(NS(=O)(=O)c5ccc(-c6cnc(COC(C)C)nc6)cc5)cc4F)C(=O)O)nc3)c(=O)n(C)c2cn1.
What is the InChIKey of (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
The InChIKey is AWSSTISWBHWSDG-HKBQPEDESA-N. The full InChI is InChI=1S/C38H34F2N8O9S/c1-20(2)57-19-33-42-15-22(16-43-33)21-5-9-25(10-6-21)58(54,55)46-30-14-28(39)26(12-29(30)40)35(49)45-31(37(51)52)11-23-7-8-24(17-41-23)48-36(50)27-13-34(56-4)44-18-32(27)47(3)38(48)53/h5-10,12-18,20,31,46H,11,19H2,1-4H3,(H,45,49)(H,51,52)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid?
(2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid has a molecular weight of 816.80 g/mol, XLogP of 3.37, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,5-difluoro-4-[[4-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[5-(6-methoxy-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 122482513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).