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-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C28H34F3N3O4 — CID 24874871

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 24874871) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 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-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 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-(trifluoromethyl)phenyl]propan-2-yl]carbamate
• PubChem CID: 24874871
• Molecular Formula: C28H34F3N3O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 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-(trifluoromethyl)phenyl]propan-2-yl]carbamate
• SMILES: CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccccc21
• InChI: InChI=1S/C28H34F3N3O4/c1-17(2)34-23-13-9-7-10-18(23)14-15-21(25(34)36)32-24(35)22(33-26(37)38-27(3,4)5)16-19-11-6-8-12-20(19)28(29,30)31/h6-13,17,21-22H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t21-,22-/m1/s1
• InChIKey: COROHZOROOCFRM-FGZHOGPDSA-N
• XLogP: 5.01
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(trifluoromethyl)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-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 24874871) 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]propan-2-yl]carbamate is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(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-(trifluoromethyl)phenyl]propan-2-yl]carbamate?

The InChIKey is COROHZOROOCFRM-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-17(2)34-23-13-9-7-10-18(23)14-15-21(25(34)36)32-24(35)22(33-26(37)38-27(3,4)5)16-19-11-6-8-12-20(19)28(29,30)31/h6-13,17,21-22H,14-16H2,1-5H3,(H,32,35)(H,33,37)/t21-,22-/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-(trifluoromethyl)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-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 533.59 g/mol, XLogP of 5.01, 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)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 24874871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).