(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid

C24H25N3O3 — CID 11441050

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCCc3ccccc32)n1
InChIInChI=1S/C24H25N3O3/c1-16-15-17(2)27-23(26-16)30-21(22(28)29)24(19-11-4-3-5-12-19)20-13-7-6-9-18(20)10-8-14-25-24/h3-7,9,11-13,15,21,25H,8,10,14H2,1-2H3,(H,28,29)/t21-,24+/m1/s1
InChIKeyFFTXFLYVZRLOGQ-QPPBQGQZSA-N
MW403.48 g/mol
LogP3.41
Rot. Bonds5

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid

(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid (PubChem CID 11441050) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid
PubChem CID11441050
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid
SMILESCc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCCc3ccccc32)n1
InChIInChI=1S/C24H25N3O3/c1-16-15-17(2)27-23(26-16)30-21(22(28)29)24(19-11-4-3-5-12-19)20-13-7-6-9-18(20)10-8-14-25-24/h3-7,9,11-13,15,21,25H,8,10,14H2,1-2H3,(H,28,29)/t21-,24+/m1/s1
InChIKeyFFTXFLYVZRLOGQ-QPPBQGQZSA-N
XLogP3.41
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,3,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10120430
(S)-((S)-1-Carboxymethyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10140418
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trimethyl-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166139
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,4,6-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10166543
(S)-[(S)-1-(2,4-Difluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10187313
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-phenyl-1-(2,3,4-trifluoro-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10209814
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-1-methyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-acetic acid
CID 10224745
(S)-[(S)-1-(2,6-Difluoro-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10230737
(S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-hydroxy-ethyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-acetic acid
CID 10298354
(S)-[(S)-1-(4-Butyl-benzyl)-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 10303258
4-{(S)-5-[(S)-Carboxy-(4,6-dimethyl-pyrimidin-2-yloxy)-methyl]-2-oxo-5-phenyl-2,3,4,5-tetrahydro-benzo[e][1,4]diazepin-1-yl}-butyric acid
CID 11156376
(S)-((S)-1-Benzyl-2-oxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl)-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
CID 11283571

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid (CID 11441050) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid is Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCCCc3ccccc32)n1.
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid?
The InChIKey is FFTXFLYVZRLOGQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-15-17(2)27-23(26-16)30-21(22(28)29)24(19-11-4-3-5-12-19)20-13-7-6-9-18(20)10-8-14-25-24/h3-7,9,11-13,15,21,25H,8,10,14H2,1-2H3,(H,28,29)/t21-,24+/m1/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(1S)-1-phenyl-2,3,4,5-tetrahydro-2-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 11441050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).