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

C42H39F2N7O8S — CID 122498591

IUPACpropan-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F
InChIInChI=1S/C42H39F2N7O8S/c1-24(2)59-41(54)35(18-25-8-13-37(45-21-25)51-40(53)30-6-4-5-7-36(30)50(3)42(51)55)48-39(52)31-19-33(44)34(20-32(31)43)49-60(56,57)29-11-9-26(10-12-29)28-22-46-38(47-23-28)27-14-16-58-17-15-27/h4-13,19-24,27,35,49H,14-18H2,1-3H3,(H,48,52)/t35-/m0/s1
InChIKeyPDPATIQAFCLDQG-DHUJRADRSA-N
MW839.88 g/mol
LogP4.81
Rot. Bonds12

About 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-dioxoquinazolin-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate (PubChem CID 122498591) has the molecular formula C42H39F2N7O8S and a molecular weight of 839.88 g/mol. Its IUPAC name is 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate.

Molecular Properties

Compound Namepropan-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
PubChem CID122498591
Molecular FormulaC42H39F2N7O8S
Molecular Weight839.88 g/mol
Exact Mass839.25
IUPAC Namepropan-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F
InChIInChI=1S/C42H39F2N7O8S/c1-24(2)59-41(54)35(18-25-8-13-37(45-21-25)51-40(53)30-6-4-5-7-36(30)50(3)42(51)55)48-39(52)31-19-33(44)34(20-32(31)43)49-60(56,57)29-11-9-26(10-12-29)28-22-46-38(47-23-28)27-14-16-58-17-15-27/h4-13,19-24,27,35,49H,14-18H2,1-3H3,(H,48,52)/t35-/m0/s1
InChIKeyPDPATIQAFCLDQG-DHUJRADRSA-N
XLogP4.81
TPSA193.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.88
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
The IUPAC name of 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate (CID 122498591) is 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate.
What is the SMILES notation for 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
The canonical SMILES for 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate is CC(C)OC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccccc3n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(C4CCOCC4)nc3)cc2)cc1F.
What is the InChIKey of 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate?
The InChIKey is PDPATIQAFCLDQG-DHUJRADRSA-N. The full InChI is InChI=1S/C42H39F2N7O8S/c1-24(2)59-41(54)35(18-25-8-13-37(45-21-25)51-40(53)30-6-4-5-7-36(30)50(3)42(51)55)48-39(52)31-19-33(44)34(20-32(31)43)49-60(56,57)29-11-9-26(10-12-29)28-22-46-38(47-23-28)27-14-16-58-17-15-27/h4-13,19-24,27,35,49H,14-18H2,1-3H3,(H,48,52)/t35-/m0/s1.
What are the key properties of 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-dioxoquinazolin-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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate has a molecular weight of 839.88 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate is sourced from PubChem (CID 122498591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).