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

C27H33F2N3O4 — CID 24874870

IUPACtert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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](Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C27H33F2N3O4/c1-16(2)32-23-9-7-6-8-17(23)10-13-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-14-19(28)11-12-20(18)29/h6-9,11-12,14,16,21-22H,10,13,15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1
InChIKeyHEMMPJBFWMJXLO-FGZHOGPDSA-N
MW501.57 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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 24874870) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
PubChem CID24874870
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Nametert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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](Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C27H33F2N3O4/c1-16(2)32-23-9-7-6-8-17(23)10-13-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-14-19(28)11-12-20(18)29/h6-9,11-12,14,16,21-22H,10,13,15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1
InChIKeyHEMMPJBFWMJXLO-FGZHOGPDSA-N
XLogP4.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (CID 24874870) is tert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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](Cc2cc(F)ccc2F)NC(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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 HEMMPJBFWMJXLO-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-16(2)32-23-9-7-6-8-17(23)10-13-21(25(32)34)30-24(33)22(31-26(35)36-27(3,4)5)15-18-14-19(28)11-12-20(18)29/h6-9,11-12,14,16,21-22H,10,13,15H2,1-5H3,(H,30,33)(H,31,35)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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 501.57 g/mol, XLogP of 4.27, 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-(2,5-difluorophenyl)-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 24874870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).