(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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

C28H34F3N7O5 — CID 11657304

IUPAC(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CC4)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C28H34F3N7O5/c1-6-36(7-2)25-32-15-20(37(16(3)4)24(42)28(29,30)31)21(34-25)33-19(22(39)40)14-17-8-10-18(11-9-17)38-23(41)27(12-13-27)35(5)26(38)43/h8-11,15-16,19H,6-7,12-14H2,1-5H3,(H,39,40)(H,32,33,34)/t19-/m0/s1
InChIKeyJQYGBQXPLYUESA-IBGZPJMESA-N
MW605.62 g/mol
LogP3.67
Rot. Bonds11

About (2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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-[propan-2-yl-(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 11657304) has the molecular formula C28H34F3N7O5 and a molecular weight of 605.62 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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-[propan-2-yl-(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 CID11657304
Molecular FormulaC28H34F3N7O5
Molecular Weight605.62 g/mol
Exact Mass605.26
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(N3C(=O)N(C)C4(CC4)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C28H34F3N7O5/c1-6-36(7-2)25-32-15-20(37(16(3)4)24(42)28(29,30)31)21(34-25)33-19(22(39)40)14-17-8-10-18(11-9-17)38-23(41)27(12-13-27)35(5)26(38)43/h8-11,15-16,19H,6-7,12-14H2,1-5H3,(H,39,40)(H,32,33,34)/t19-/m0/s1
InChIKeyJQYGBQXPLYUESA-IBGZPJMESA-N
XLogP3.67
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 53.67
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-[propan-2-yl-(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-[propan-2-yl-(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-[propan-2-yl-(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 11657304) is (2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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-[propan-2-yl-(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-[propan-2-yl-(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(C(=O)C(F)(F)F)C(C)C)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-[propan-2-yl-(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 JQYGBQXPLYUESA-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34F3N7O5/c1-6-36(7-2)25-32-15-20(37(16(3)4)24(42)28(29,30)31)21(34-25)33-19(22(39)40)14-17-8-10-18(11-9-17)38-23(41)27(12-13-27)35(5)26(38)43/h8-11,15-16,19H,6-7,12-14H2,1-5H3,(H,39,40)(H,32,33,34)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(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-[propan-2-yl-(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 605.62 g/mol, XLogP of 3.67, 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-[propan-2-yl-(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 11657304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).