3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

C40H38F2N8O8S — CID 122498581

IUPAC3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)nc4)C(=O)OCCC(C)C)cc3F)cc2)cn1
InChIInChI=1S/C40H38F2N8O8S/c1-23(2)12-14-58-39(53)33(15-24-5-10-36(46-18-24)50-38(52)28-11-13-43-21-34(28)49(3)40(50)54)47-37(51)29-16-31(42)32(17-30(29)41)48-59(55,56)27-8-6-25(7-9-27)26-19-44-35(22-57-4)45-20-26/h5-11,13,16-21,23,33,48H,12,14-15,22H2,1-4H3,(H,47,51)/t33-/m0/s1
InChIKeyAGKMZCSOWGDIOH-XIFFEERXSA-N
MW828.85 g/mol
LogP4.09
Rot. Bonds15

About 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate

3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 122498581) has the molecular formula C40H38F2N8O8S and a molecular weight of 828.85 g/mol. Its IUPAC name is 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 Name3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
PubChem CID122498581
Molecular FormulaC40H38F2N8O8S
Molecular Weight828.85 g/mol
Exact Mass828.25
IUPAC Name3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
SMILESCOCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)nc4)C(=O)OCCC(C)C)cc3F)cc2)cn1
InChIInChI=1S/C40H38F2N8O8S/c1-23(2)12-14-58-39(53)33(15-24-5-10-36(46-18-24)50-38(52)28-11-13-43-21-34(28)49(3)40(50)54)47-37(51)29-16-31(42)32(17-30(29)41)48-59(55,56)27-8-6-25(7-9-27)26-19-44-35(22-57-4)45-20-26/h5-11,13,16-21,23,33,48H,12,14-15,22H2,1-4H3,(H,47,51)/t33-/m0/s1
InChIKeyAGKMZCSOWGDIOH-XIFFEERXSA-N
XLogP4.09
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.85
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate (CID 122498581) is 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate is COCc1ncc(-c2ccc(S(=O)(=O)Nc3cc(F)c(C(=O)N[C@@H](Cc4ccc(-n5c(=O)c6ccncc6n(C)c5=O)nc4)C(=O)OCCC(C)C)cc3F)cc2)cn1.
What is the InChIKey of 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 AGKMZCSOWGDIOH-XIFFEERXSA-N. The full InChI is InChI=1S/C40H38F2N8O8S/c1-23(2)12-14-58-39(53)33(15-24-5-10-36(46-18-24)50-38(52)28-11-13-43-21-34(28)49(3)40(50)54)47-37(51)29-16-31(42)32(17-30(29)41)48-59(55,56)27-8-6-25(7-9-27)26-19-44-35(22-57-4)45-20-26/h5-11,13,16-21,23,33,48H,12,14-15,22H2,1-4H3,(H,47,51)/t33-/m0/s1.
What are the key properties of 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate?
3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 828.85 g/mol, XLogP of 4.09, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)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 122498581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).