(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

C28H28F3N5O4 — CID 155065034

IUPAC(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
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C28H28F3N5O4/c1-15-4-5-17(20(11-26(38)39)19-6-7-22-27(16(19)2)33-34-35(22)3)10-18(15)12-36-13-21-23(8-9-25(37)32-21)40-24(14-36)28(29,30)31/h4-10,20,24H,11-14H2,1-3H3,(H,32,37)(H,38,39)/t20-,24+/m0/s1
InChIKeyJDTOEIPTVKPRED-GBXCKJPGSA-N
MW555.56 g/mol
LogP4.21
Rot. Bonds6

About (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

(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 (PubChem CID 155065034) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155065034
Molecular FormulaC28H28F3N5O4
Molecular Weight555.56 g/mol
Exact Mass555.21
IUPAC Name(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
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1
InChIInChI=1S/C28H28F3N5O4/c1-15-4-5-17(20(11-26(38)39)19-6-7-22-27(16(19)2)33-34-35(22)3)10-18(15)12-36-13-21-23(8-9-25(37)32-21)40-24(14-36)28(29,30)31/h4-10,20,24H,11-14H2,1-3H3,(H,32,37)(H,38,39)/t20-,24+/m0/s1
InChIKeyJDTOEIPTVKPRED-GBXCKJPGSA-N
XLogP4.21
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1Cc2[nH]c(=O)ccc2O[C@@H](C(F)(F)F)C1.
What is the InChIKey of (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?
The InChIKey is JDTOEIPTVKPRED-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-15-4-5-17(20(11-26(38)39)19-6-7-22-27(16(19)2)33-34-35(22)3)10-18(15)12-36-13-21-23(8-9-25(37)32-21)40-24(14-36)28(29,30)31/h4-10,20,24H,11-14H2,1-3H3,(H,32,37)(H,38,39)/t20-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155065034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).