(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

C25H29F3N6O4 — CID 11519429

IUPAC(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C25H29F3N6O4/c1-3-32(4-2)23-29-14-16(13-25(26,27)28)20(31-23)30-18(22(36)37)12-15-7-9-17(10-8-15)34-21(35)19-6-5-11-33(19)24(34)38/h7-10,14,18-19H,3-6,11-13H2,1-2H3,(H,36,37)(H,29,30,31)/t18-,19-/m0/s1
InChIKeyGNEZLXVDJRNKGA-OALUTQOASA-N
MW534.54 g/mol
LogP3.47
Rot. Bonds10

About (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 11519429) has the molecular formula C25H29F3N6O4 and a molecular weight of 534.54 g/mol. Its IUPAC name is (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID11519429
Molecular FormulaC25H29F3N6O4
Molecular Weight534.54 g/mol
Exact Mass534.22
IUPAC Name(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C25H29F3N6O4/c1-3-32(4-2)23-29-14-16(13-25(26,27)28)20(31-23)30-18(22(36)37)12-15-7-9-17(10-8-15)34-21(35)19-6-5-11-33(19)24(34)38/h7-10,14,18-19H,3-6,11-13H2,1-2H3,(H,36,37)(H,29,30,31)/t18-,19-/m0/s1
InChIKeyGNEZLXVDJRNKGA-OALUTQOASA-N
XLogP3.47
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid (CID 11519429) is (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is GNEZLXVDJRNKGA-OALUTQOASA-N. The full InChI is InChI=1S/C25H29F3N6O4/c1-3-32(4-2)23-29-14-16(13-25(26,27)28)20(31-23)30-18(22(36)37)12-15-7-9-17(10-8-15)34-21(35)19-6-5-11-33(19)24(34)38/h7-10,14,18-19H,3-6,11-13H2,1-2H3,(H,36,37)(H,29,30,31)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 534.54 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 11519429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).