oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate

C44H41F2N7O9S — CID 122498594

IUPACoxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCOCC3)cn2)c(=O)c2ccccc21
InChIInChI=1S/C44H41F2N7O9S/c1-52-38-5-3-2-4-32(38)42(55)53(44(52)57)39-11-6-26(23-47-39)20-37(43(56)62-30-14-18-61-19-15-30)50-41(54)33-21-35(46)36(22-34(33)45)51-63(58,59)31-9-7-27(8-10-31)29-24-48-40(49-25-29)28-12-16-60-17-13-28/h2-11,21-25,28,30,37,51H,12-20H2,1H3,(H,50,54)/t37-/m0/s1
InChIKeyVPVNBAQTEPOAMS-QNGWXLTQSA-N
MW881.92 g/mol
LogP4.58
Rot. Bonds12

About oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate

oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate (PubChem CID 122498594) has the molecular formula C44H41F2N7O9S and a molecular weight of 881.92 g/mol. Its IUPAC name is oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameoxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
PubChem CID122498594
Molecular FormulaC44H41F2N7O9S
Molecular Weight881.92 g/mol
Exact Mass881.27
IUPAC Nameoxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCOCC3)cn2)c(=O)c2ccccc21
InChIInChI=1S/C44H41F2N7O9S/c1-52-38-5-3-2-4-32(38)42(55)53(44(52)57)39-11-6-26(23-47-39)20-37(43(56)62-30-14-18-61-19-15-30)50-41(54)33-21-35(46)36(22-34(33)45)51-63(58,59)31-9-7-27(8-10-31)29-24-48-40(49-25-29)28-12-16-60-17-13-28/h2-11,21-25,28,30,37,51H,12-20H2,1H3,(H,50,54)/t37-/m0/s1
InChIKeyVPVNBAQTEPOAMS-QNGWXLTQSA-N
XLogP4.58
TPSA202.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.92
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
The IUPAC name of oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate (CID 122498594) is oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
The canonical SMILES for oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3cc(F)c(NS(=O)(=O)c4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCOCC3)cn2)c(=O)c2ccccc21.
What is the InChIKey of oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
The InChIKey is VPVNBAQTEPOAMS-QNGWXLTQSA-N. The full InChI is InChI=1S/C44H41F2N7O9S/c1-52-38-5-3-2-4-32(38)42(55)53(44(52)57)39-11-6-26(23-47-39)20-37(43(56)62-30-14-18-61-19-15-30)50-41(54)33-21-35(46)36(22-34(33)45)51-63(58,59)31-9-7-27(8-10-31)29-24-48-40(49-25-29)28-12-16-60-17-13-28/h2-11,21-25,28,30,37,51H,12-20H2,1H3,(H,50,54)/t37-/m0/s1.
What are the key properties of oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 881.92 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 122498594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).