ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

C25H25F2N3O5 — CID 10277800

IUPACethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C25H25F2N3O5/c1-5-35-24(33)19(28-22(31)21-17(26)7-6-8-18(21)27)13-15-9-11-16(12-10-15)20-14(2)29(3)25(34)30(4)23(20)32/h6-12,19H,5,13H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyWUWFMJLSHFBJBN-IBGZPJMESA-N
MW485.49 g/mol
LogP2.24
Rot. Bonds7

About ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate (PubChem CID 10277800) has the molecular formula C25H25F2N3O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
PubChem CID10277800
Molecular FormulaC25H25F2N3O5
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Nameethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C25H25F2N3O5/c1-5-35-24(33)19(28-22(31)21-17(26)7-6-8-18(21)27)13-15-9-11-16(12-10-15)20-14(2)29(3)25(34)30(4)23(20)32/h6-12,19H,5,13H2,1-4H3,(H,28,31)/t19-/m0/s1
InChIKeyWUWFMJLSHFBJBN-IBGZPJMESA-N
XLogP2.24
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate (CID 10277800) is ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1)NC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
The InChIKey is WUWFMJLSHFBJBN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25F2N3O5/c1-5-35-24(33)19(28-22(31)21-17(26)7-6-8-18(21)27)13-15-9-11-16(12-10-15)20-14(2)29(3)25(34)30(4)23(20)32/h6-12,19H,5,13H2,1-4H3,(H,28,31)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate has a molecular weight of 485.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate is sourced from PubChem (CID 10277800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).