(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

C31H37N5O3 — CID 135123922

IUPAC(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
SMILESCCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)O)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C31H37N5O3/c1-6-24-17-35(18-26-28(39-24)9-8-14-32-26)16-23-15-22(11-10-19(23)3)29(21(5)31(37)38)25-12-13-27-30(20(25)4)33-34-36(27)7-2/h8-15,21,24,29H,6-7,16-18H2,1-5H3,(H,37,38)/t21-,24?,29+/m1/s1
InChIKeyXETTZDHQZVCMFA-OOYBTWBTSA-N
MW527.67 g/mol
LogP5.49
Rot. Bonds8

About (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

(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 (PubChem CID 135123922) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135123922
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name(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
SMILESCCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)O)ccc2C)Cc2ncccc2O1
InChIInChI=1S/C31H37N5O3/c1-6-24-17-35(18-26-28(39-24)9-8-14-32-26)16-23-15-22(11-10-19(23)3)29(21(5)31(37)38)25-12-13-27-30(20(25)4)33-34-36(27)7-2/h8-15,21,24,29H,6-7,16-18H2,1-5H3,(H,37,38)/t21-,24?,29+/m1/s1
InChIKeyXETTZDHQZVCMFA-OOYBTWBTSA-N
XLogP5.49
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3-[(2R,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-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135124049
(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
(2R,3S)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 146220361
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
CID 135149460
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 118169799
(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135123581
(4R)-4-benzyl-3-[3-[3-[(2,2-dimethyl-3,5-dihydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 135149543
2-[[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid
CID 135123800
N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
CID 135123826
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 135124235
(3S)-N-cyclopropyl-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide
CID 135124080
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CN(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)[C@@H](C)C(=O)O)ccc2C)Cc2ncccc2O1.
What is the InChIKey of (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?
The InChIKey is XETTZDHQZVCMFA-OOYBTWBTSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-6-24-17-35(18-26-28(39-24)9-8-14-32-26)16-23-15-22(11-10-19(23)3)29(21(5)31(37)38)25-12-13-27-30(20(25)4)33-34-36(27)7-2/h8-15,21,24,29H,6-7,16-18H2,1-5H3,(H,37,38)/t21-,24?,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.67 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135123922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).