(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid

C27H32F3N7O5 — CID 11635675

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CC4)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C27H32F3N7O5/c1-5-35(6-2)24-31-15-19(36(7-3)23(41)27(28,29)30)20(33-24)32-18(21(38)39)14-16-8-10-17(11-9-16)37-22(40)26(12-13-26)34(4)25(37)42/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,38,39)(H,31,32,33)/t18-/m0/s1
InChIKeyFVGLVYDJJMRICE-SFHVURJKSA-N
MW591.59 g/mol
LogP3.28
Rot. Bonds11

About (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid (PubChem CID 11635675) has the molecular formula C27H32F3N7O5 and a molecular weight of 591.59 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid
PubChem CID11635675
Molecular FormulaC27H32F3N7O5
Molecular Weight591.59 g/mol
Exact Mass591.24
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CC4)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C27H32F3N7O5/c1-5-35(6-2)24-31-15-19(36(7-3)23(41)27(28,29)30)20(33-24)32-18(21(38)39)14-16-8-10-17(11-9-16)37-22(40)26(12-13-26)34(4)25(37)42/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,38,39)(H,31,32,33)/t18-/m0/s1
InChIKeyFVGLVYDJJMRICE-SFHVURJKSA-N
XLogP3.28
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid (CID 11635675) is (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CC4)C3=O)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid?
The InChIKey is FVGLVYDJJMRICE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32F3N7O5/c1-5-35(6-2)24-31-15-19(36(7-3)23(41)27(28,29)30)20(33-24)32-18(21(38)39)14-16-8-10-17(11-9-16)37-22(40)26(12-13-26)34(4)25(37)42/h8-11,15,18H,5-7,12-14H2,1-4H3,(H,38,39)(H,31,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid has a molecular weight of 591.59 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(4-methyl-5,7-dioxo-4,6-diazaspiro[2.4]heptan-6-yl)phenyl]propanoic acid is sourced from PubChem (CID 11635675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).