(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

C31H33N5O3 — CID 135149247

IUPAC(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2ccc(C#N)cc2OC(C)(C)C1
InChIInChI=1S/C31H33N5O3/c1-19-6-8-22(26(14-29(37)38)25-10-11-27-30(20(25)2)33-34-35(27)5)13-24(19)17-36-16-23-9-7-21(15-32)12-28(23)39-31(3,4)18-36/h6-13,26H,14,16-18H2,1-5H3,(H,37,38)/t26-/m1/s1
InChIKeySUSMNGPBEYUIPS-AREMUKBSSA-N
MW523.64 g/mol
LogP5.24
Rot. Bonds6

About (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 135149247) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
PubChem CID135149247
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2ccc(C#N)cc2OC(C)(C)C1
InChIInChI=1S/C31H33N5O3/c1-19-6-8-22(26(14-29(37)38)25-10-11-27-30(20(25)2)33-34-35(27)5)13-24(19)17-36-16-23-9-7-21(15-32)12-28(23)39-31(3,4)18-36/h6-13,26H,14,16-18H2,1-5H3,(H,37,38)/t26-/m1/s1
InChIKeySUSMNGPBEYUIPS-AREMUKBSSA-N
XLogP5.24
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid with MolForge

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Related Compounds

methyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(2,2-dimethyl-7-oxo-5,6-dihydro-3H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]propanoate
CID 175162920
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid
CID 126754202
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]propanoic acid;formic acid
CID 175695522
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 175164275
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 118169953
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 155065034
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 135149217
ethyl 3-[3-[(3,3-dihydroxy-4,5-dihydro-1H-3λ4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 122653359

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 135149247) is (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2ccc(C#N)cc2OC(C)(C)C1.
What is the InChIKey of (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is SUSMNGPBEYUIPS-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-19-6-8-22(26(14-29(37)38)25-10-11-27-30(20(25)2)33-34-35(27)5)13-24(19)17-36-16-23-9-7-21(15-32)12-28(23)39-31(3,4)18-36/h6-13,26H,14,16-18H2,1-5H3,(H,37,38)/t26-/m1/s1.
What are the key properties of (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
(3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 523.64 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(8-cyano-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135149247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).