(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride

C17H28ClN3O2 — CID 20589630

IUPAC(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride
SMILESCC(C)CN1CCC2CCC=CC2=C(NC(=O)[C@H](C)N)C1=O.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-11(2)10-20-9-8-13-6-4-5-7-14(13)15(17(20)22)19-16(21)12(3)18;/h5,7,11-13H,4,6,8-10,18H2,1-3H3,(H,19,21);1H/t12-,13?;/m0./s1
InChIKeyJZKRQJLMHKJACF-NQJMHYHOSA-N
MW341.88 g/mol
LogP1.98
Rot. Bonds4

About (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride

(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride (PubChem CID 20589630) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride
PubChem CID20589630
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Name(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride
SMILESCC(C)CN1CCC2CCC=CC2=C(NC(=O)[C@H](C)N)C1=O.Cl
InChIInChI=1S/C17H27N3O2.ClH/c1-11(2)10-20-9-8-13-6-4-5-7-14(13)15(17(20)22)19-16(21)12(3)18;/h5,7,11-13H,4,6,8-10,18H2,1-3H3,(H,19,21);1H/t12-,13?;/m0./s1
InChIKeyJZKRQJLMHKJACF-NQJMHYHOSA-N
XLogP1.98
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride (CID 20589630) is (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride is CC(C)CN1CCC2CCC=CC2=C(NC(=O)[C@H](C)N)C1=O.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride?
The InChIKey is JZKRQJLMHKJACF-NQJMHYHOSA-N. The full InChI is InChI=1S/C17H27N3O2.ClH/c1-11(2)10-20-9-8-13-6-4-5-7-14(13)15(17(20)22)19-16(21)12(3)18;/h5,7,11-13H,4,6,8-10,18H2,1-3H3,(H,19,21);1H/t12-,13?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride has a molecular weight of 341.88 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]propanamide;hydrochloride is sourced from PubChem (CID 20589630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).