(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid

C31H40F3N7O5 — CID 11679058

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)N(CC)C4(CCCCC4)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C31H40F3N7O5/c1-5-38(6-2)28-35-19-23(39(7-3)27(45)31(32,33)34)24(37-28)36-22(25(42)43)18-20-12-14-21(15-13-20)41-26(44)30(16-10-9-11-17-30)40(8-4)29(41)46/h12-15,19,22H,5-11,16-18H2,1-4H3,(H,42,43)(H,35,36,37)/t22-/m0/s1
InChIKeyRQHHNTVPEWDJEB-QFIPXVFZSA-N
MW647.70 g/mol
LogP4.84
Rot. Bonds12

About (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid (PubChem CID 11679058) has the molecular formula C31H40F3N7O5 and a molecular weight of 647.70 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
PubChem CID11679058
Molecular FormulaC31H40F3N7O5
Molecular Weight647.70 g/mol
Exact Mass647.30
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)N(CC)C4(CCCCC4)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C31H40F3N7O5/c1-5-38(6-2)28-35-19-23(39(7-3)27(45)31(32,33)34)24(37-28)36-22(25(42)43)18-20-12-14-21(15-13-20)41-26(44)30(16-10-9-11-17-30)40(8-4)29(41)46/h12-15,19,22H,5-11,16-18H2,1-4H3,(H,42,43)(H,35,36,37)/t22-/m0/s1
InChIKeyRQHHNTVPEWDJEB-QFIPXVFZSA-N
XLogP4.84
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 54.84
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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid (CID 11679058) is (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)N(CC)C4(CCCCC4)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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?
The InChIKey is RQHHNTVPEWDJEB-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40F3N7O5/c1-5-38(6-2)28-35-19-23(39(7-3)27(45)31(32,33)34)24(37-28)36-22(25(42)43)18-20-12-14-21(15-13-20)41-26(44)30(16-10-9-11-17-30)40(8-4)29(41)46/h12-15,19,22H,5-11,16-18H2,1-4H3,(H,42,43)(H,35,36,37)/t22-/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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid has a molecular weight of 647.70 g/mol, XLogP of 4.84, 12 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-(1-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 11679058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).