tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate

C28H33F4N3O4 — CID 24874959

IUPACtert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2c(F)cccc2C(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C28H33F4N3O4/c1-16(2)35-23-12-7-6-9-17(23)13-14-21(25(35)37)33-24(36)22(34-26(38)39-27(3,4)5)15-18-19(28(30,31)32)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t21-,22-/m1/s1
InChIKeyGCNBHLMIBIUQQO-FGZHOGPDSA-N
MW551.58 g/mol
LogP5.15
Rot. Bonds6

About tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 24874959) has the molecular formula C28H33F4N3O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
PubChem CID24874959
Molecular FormulaC28H33F4N3O4
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC Nametert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2c(F)cccc2C(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C28H33F4N3O4/c1-16(2)35-23-12-7-6-9-17(23)13-14-21(25(35)37)33-24(36)22(34-26(38)39-27(3,4)5)15-18-19(28(30,31)32)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t21-,22-/m1/s1
InChIKeyGCNBHLMIBIUQQO-FGZHOGPDSA-N
XLogP5.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.58
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (CID 24874959) is tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2c(F)cccc2C(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is GCNBHLMIBIUQQO-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H33F4N3O4/c1-16(2)35-23-12-7-6-9-17(23)13-14-21(25(35)37)33-24(36)22(34-26(38)39-27(3,4)5)15-18-19(28(30,31)32)10-8-11-20(18)29/h6-12,16,21-22H,13-15H2,1-5H3,(H,33,36)(H,34,38)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 551.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 24874959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).