oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate

C45H42F2N6O9S — CID 122498590

IUPACoxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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)cc2)c(=O)c2ccccc21
InChIInChI=1S/C45H42F2N6O9S/c1-52-40-5-3-2-4-34(40)43(55)53(45(52)57)31-10-6-27(7-11-31)22-39(44(56)62-32-16-20-61-21-17-32)50-42(54)35-23-37(47)38(24-36(35)46)51-63(58,59)33-12-8-28(9-13-33)30-25-48-41(49-26-30)29-14-18-60-19-15-29/h2-13,23-26,29,32,39,51H,14-22H2,1H3,(H,50,54)/t39-/m0/s1
InChIKeyYTUTZXLFASVZSJ-KDXMTYKHSA-N
MW880.93 g/mol
LogP5.18
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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate

oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate (PubChem CID 122498590) has the molecular formula C45H42F2N6O9S and a molecular weight of 880.93 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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
PubChem CID122498590
Molecular FormulaC45H42F2N6O9S
Molecular Weight880.93 g/mol
Exact Mass880.27
IUPAC Nameoxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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)cc2)c(=O)c2ccccc21
InChIInChI=1S/C45H42F2N6O9S/c1-52-40-5-3-2-4-34(40)43(55)53(45(52)57)31-10-6-27(7-11-31)22-39(44(56)62-32-16-20-61-21-17-32)50-42(54)35-23-37(47)38(24-36(35)46)51-63(58,59)33-12-8-28(9-13-33)30-25-48-41(49-26-30)29-14-18-60-19-15-29/h2-13,23-26,29,32,39,51H,14-22H2,1H3,(H,50,54)/t39-/m0/s1
InChIKeyYTUTZXLFASVZSJ-KDXMTYKHSA-N
XLogP5.18
TPSA189.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.93
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate (CID 122498590) is oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]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)cc2)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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate?
The InChIKey is YTUTZXLFASVZSJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H42F2N6O9S/c1-52-40-5-3-2-4-34(40)43(55)53(45(52)57)31-10-6-27(7-11-31)22-39(44(56)62-32-16-20-61-21-17-32)50-42(54)35-23-37(47)38(24-36(35)46)51-63(58,59)33-12-8-28(9-13-33)30-25-48-41(49-26-30)29-14-18-60-19-15-29/h2-13,23-26,29,32,39,51H,14-22H2,1H3,(H,50,54)/t39-/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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate?
oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate has a molecular weight of 880.93 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate is sourced from PubChem (CID 122498590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).