tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C27H28N2O4 — CID 14590303

IUPACtert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyQYPQPHZJHKGOLX-JOCHJYFZSA-N
MW444.53 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 14590303) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID14590303
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nametert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
InChIInChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)/t22-/m1/s1
InChIKeyQYPQPHZJHKGOLX-JOCHJYFZSA-N
XLogP4.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 14590303) is tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2ccc3ccccc3c2)CCc2ccccc21.
What is the InChIKey of tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is QYPQPHZJHKGOLX-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)/t22-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 444.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 14590303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).