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

C26H30F3N3O4 — CID 24874784

IUPACtert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C26H30F3N3O4/c1-25(2,3)36-24(35)31-20(15-17-9-5-4-6-10-17)22(33)30-19-14-13-18-11-7-8-12-21(18)32(23(19)34)16-26(27,28)29/h4-12,19-20H,13-16H2,1-3H3,(H,30,33)(H,31,35)/t19-,20-/m1/s1
InChIKeyULSOMKMKKHUWGA-WOJBJXKFSA-N
MW505.54 g/mol
LogP4.15
Rot. Bonds6

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

tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 24874784) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID24874784
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C26H30F3N3O4/c1-25(2,3)36-24(35)31-20(15-17-9-5-4-6-10-17)22(33)30-19-14-13-18-11-7-8-12-21(18)32(23(19)34)16-26(27,28)29/h4-12,19-20H,13-16H2,1-3H3,(H,30,33)(H,31,35)/t19-,20-/m1/s1
InChIKeyULSOMKMKKHUWGA-WOJBJXKFSA-N
XLogP4.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-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-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 24874784) is tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is ULSOMKMKKHUWGA-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c1-25(2,3)36-24(35)31-20(15-17-9-5-4-6-10-17)22(33)30-19-14-13-18-11-7-8-12-21(18)32(23(19)34)16-26(27,28)29/h4-12,19-20H,13-16H2,1-3H3,(H,30,33)(H,31,35)/t19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 505.54 g/mol, XLogP of 4.15, 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)-1-oxo-1-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 24874784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).