(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide

C24H26FN5O4 — CID 169167916

IUPAC(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide
SMILESCCn1c(=O)c(C(=O)CN[C@@H](Cc2ccccc2)C(N)=O)c(N)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H26FN5O4/c1-2-29-23(33)20(21(26)30(24(29)34)14-16-8-10-17(25)11-9-16)19(31)13-28-18(22(27)32)12-15-6-4-3-5-7-15/h3-11,18,28H,2,12-14,26H2,1H3,(H2,27,32)/t18-/m0/s1
InChIKeyBBAZQGAPRNUWEO-SFHVURJKSA-N
MW467.50 g/mol
LogP0.67
Rot. Bonds10

About (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide

(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide (PubChem CID 169167916) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide
PubChem CID169167916
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide
SMILESCCn1c(=O)c(C(=O)CN[C@@H](Cc2ccccc2)C(N)=O)c(N)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C24H26FN5O4/c1-2-29-23(33)20(21(26)30(24(29)34)14-16-8-10-17(25)11-9-16)19(31)13-28-18(22(27)32)12-15-6-4-3-5-7-15/h3-11,18,28H,2,12-14,26H2,1H3,(H2,27,32)/t18-/m0/s1
InChIKeyBBAZQGAPRNUWEO-SFHVURJKSA-N
XLogP0.67
TPSA142.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide (CID 169167916) is (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide is CCn1c(=O)c(C(=O)CN[C@@H](Cc2ccccc2)C(N)=O)c(N)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide?
The InChIKey is BBAZQGAPRNUWEO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-2-29-23(33)20(21(26)30(24(29)34)14-16-8-10-17(25)11-9-16)19(31)13-28-18(22(27)32)12-15-6-4-3-5-7-15/h3-11,18,28H,2,12-14,26H2,1H3,(H2,27,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide?
(2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide has a molecular weight of 467.50 g/mol, XLogP of 0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-amino-1-ethyl-3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-5-yl]-2-oxoethyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 169167916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).