(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid

C27H35N5O4 — CID 135123344

IUPAC(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)O)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C27H35N5O4/c1-6-22-15-32(16-23-24(36-22)8-7-11-28-23)13-20-12-19(10-9-18(20)2)25(27(3,4)26(33)34)35-17-21-14-31(5)30-29-21/h7-12,14,22,25H,6,13,15-17H2,1-5H3,(H,33,34)/t22-,25-/m1/s1
InChIKeySOZXWABHMJCTRD-RCZVLFRGSA-N
MW493.61 g/mol
LogP4.06
Rot. Bonds9

About (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid

(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid (PubChem CID 135123344) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
PubChem CID135123344
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)O)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C27H35N5O4/c1-6-22-15-32(16-23-24(36-22)8-7-11-28-23)13-20-12-19(10-9-18(20)2)25(27(3,4)26(33)34)35-17-21-14-31(5)30-29-21/h7-12,14,22,25H,6,13,15-17H2,1-5H3,(H,33,34)/t22-,25-/m1/s1
InChIKeySOZXWABHMJCTRD-RCZVLFRGSA-N
XLogP4.06
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-3-[4-methyl-3-[[(2R)-2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid
CID 135123208
2,2-dimethyl-3-[4-methyl-3-[(2-propan-2-yl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid;hydrochloride
CID 146423519
(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate
CID 142376631
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
4-[3-[[4-[[2-carboxy-1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]benzoic acid
CID 135123374
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146233255
methyl (3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1,4,5-trimethyl-4H-benzotriazol-5-yl)propanoate
CID 155179135
3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2,2-dimethylpentanoic acid
CID 135149310
4-[3-[[4-[[2-carboxy-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2-methylpropoxy]methyl]triazol-1-yl]methyl]phenyl]-2-fluorobenzoic acid
CID 146423571
(2R,3S)-3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 135123922
3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethylbutanoic acid
CID 135123163

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid?
The IUPAC name of (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid (CID 135123344) is (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid.
What is the SMILES notation for (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid?
The canonical SMILES for (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)O)ccc2C)Cc2ncccc2O1.
What is the InChIKey of (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid?
The InChIKey is SOZXWABHMJCTRD-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-6-22-15-32(16-23-24(36-22)8-7-11-28-23)13-20-12-19(10-9-18(20)2)25(27(3,4)26(33)34)35-17-21-14-31(5)30-29-21/h7-12,14,22,25H,6,13,15-17H2,1-5H3,(H,33,34)/t22-,25-/m1/s1.
What are the key properties of (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid?
(3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid has a molecular weight of 493.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propanoic acid is sourced from PubChem (CID 135123344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).