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

C34H42F3N9O7 — CID 87847939

IUPAC(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(N4C(=O)N(C)C5(CCCCC5)C4=O)N(C)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C34H42F3N9O7/c1-6-43(7-2)30-38-19-23(44(8-3)29(51)34(35,36)37)24(40-30)39-22(27(48)49)18-20-12-14-21(15-13-20)45-26(47)25(41(4)31(45)52)46-28(50)33(42(5)32(46)53)16-10-9-11-17-33/h12-15,19,22,25H,6-11,16-18H2,1-5H3,(H,48,49)(H,38,39,40)/t22-,25?/m0/s1
InChIKeyNSFLABTVHRCIMY-XADRRFQNSA-N
MW745.76 g/mol
LogP3.67
Rot. Bonds12

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

(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid (PubChem CID 87847939) has the molecular formula C34H42F3N9O7 and a molecular weight of 745.76 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid
PubChem CID87847939
Molecular FormulaC34H42F3N9O7
Molecular Weight745.76 g/mol
Exact Mass745.32
IUPAC Name(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid
SMILESCCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(N4C(=O)N(C)C5(CCCCC5)C4=O)N(C)C3=O)cc2)C(=O)O)n1
InChIInChI=1S/C34H42F3N9O7/c1-6-43(7-2)30-38-19-23(44(8-3)29(51)34(35,36)37)24(40-30)39-22(27(48)49)18-20-12-14-21(15-13-20)45-26(47)25(41(4)31(45)52)46-28(50)33(42(5)32(46)53)16-10-9-11-17-33/h12-15,19,22,25H,6-11,16-18H2,1-5H3,(H,48,49)(H,38,39,40)/t22-,25?/m0/s1
InChIKeyNSFLABTVHRCIMY-XADRRFQNSA-N
XLogP3.67
TPSA179.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.76
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
CID 11714318
2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoic acid
CID 70330196
tert-butyl (2S)-2-[[2-(diethylamino)-5-[ethyl(furan-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)phenyl]propanoate
CID 58845190
(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
(2S)-3-[4-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]phenyl]-2-[[2-(diethylamino)-5-[methylsulfonyl(propan-2-yl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 11664302
(2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678435
2-[[2-(diethylamino)-5-[diethylcarbamoyl(ethyl)amino]pyrimidin-4-yl]amino]-3-[4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)phenyl]propanoic acid
CID 169232360
(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678942
2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid
CID 143436003
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679141
(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679041
(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 58845193

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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid (CID 87847939) is (2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid is CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(N3C(=O)C(N4C(=O)N(C)C5(CCCCC5)C4=O)N(C)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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid?
The InChIKey is NSFLABTVHRCIMY-XADRRFQNSA-N. The full InChI is InChI=1S/C34H42F3N9O7/c1-6-43(7-2)30-38-19-23(44(8-3)29(51)34(35,36)37)24(40-30)39-22(27(48)49)18-20-12-14-21(15-13-20)45-26(47)25(41(4)31(45)52)46-28(50)33(42(5)32(46)53)16-10-9-11-17-33/h12-15,19,22,25H,6-11,16-18H2,1-5H3,(H,48,49)(H,38,39,40)/t22-,25?/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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid has a molecular weight of 745.76 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-methyl-4-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2,5-dioxoimidazolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 87847939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).