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

C28H34F3N3O5 — CID 23661730

IUPACtert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
InChIKeyJDORNNHHHQXMCA-NHCUHLMSSA-N
MW549.59 g/mol
LogP4.89
Rot. Bonds7

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

tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 23661730) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
PubChem CID23661730
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1
InChIKeyJDORNNHHHQXMCA-NHCUHLMSSA-N
XLogP4.89
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 23661730) is tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is JDORNNHHHQXMCA-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H34F3N3O5/c1-17(2)34-22-12-8-6-10-18(22)14-15-20(25(34)36)32-24(35)21(33-26(37)39-27(3,4)5)16-19-11-7-9-13-23(19)38-28(29,30)31/h6-13,17,20-21H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 549.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 23661730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).