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

C27H34FN3O4 — CID 24874828

IUPACtert-butyl N-[(2R)-3-(3-fluorophenyl)-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](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C27H34FN3O4/c1-17(2)31-23-12-7-6-10-19(23)13-14-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-18-9-8-11-20(28)15-18/h6-12,15,17,21-22H,13-14,16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1
InChIKeyZWKDMVOKCPXQBW-FGZHOGPDSA-N
MW483.58 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl N-[(2R)-3-(3-fluorophenyl)-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-(3-fluorophenyl)-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 24874828) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(3-fluorophenyl)-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-(3-fluorophenyl)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
PubChem CID24874828
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Nametert-butyl N-[(2R)-3-(3-fluorophenyl)-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](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)CCc2ccccc21
InChIInChI=1S/C27H34FN3O4/c1-17(2)31-23-12-7-6-10-19(23)13-14-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-18-9-8-11-20(28)15-18/h6-12,15,17,21-22H,13-14,16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1
InChIKeyZWKDMVOKCPXQBW-FGZHOGPDSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-3-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (CID 24874828) is tert-butyl N-[(2R)-3-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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](Cc2cccc(F)c2)NC(=O)OC(C)(C)C)CCc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-3-(3-fluorophenyl)-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 ZWKDMVOKCPXQBW-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-17(2)31-23-12-7-6-10-19(23)13-14-21(25(31)33)29-24(32)22(30-26(34)35-27(3,4)5)16-18-9-8-11-20(28)15-18/h6-12,15,17,21-22H,13-14,16H2,1-5H3,(H,29,32)(H,30,34)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(3-fluorophenyl)-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-(3-fluorophenyl)-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 483.58 g/mol, XLogP of 4.13, 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-(3-fluorophenyl)-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 24874828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).