(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C32H34ClN3O2 — CID 72949095

IUPAC(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cc(Cc3ccccc3)cc3ccccc23)C1=O.Cl
InChIInChI=1S/C32H33N3O2.ClH/c1-22(33-2)31(36)34-29-17-16-25-12-7-9-15-30(25)35(32(29)37)21-27-20-24(18-23-10-4-3-5-11-23)19-26-13-6-8-14-28(26)27;/h3-15,19-20,22,29,33H,16-18,21H2,1-2H3,(H,34,36);1H/t22-,29-;/m0./s1
InChIKeyJKUCUEKRRMEHDS-XLGQKKSSSA-N
MW528.10 g/mol
LogP5.42
Rot. Bonds7

About (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72949095) has the molecular formula C32H34ClN3O2 and a molecular weight of 528.10 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72949095
Molecular FormulaC32H34ClN3O2
Molecular Weight528.10 g/mol
Exact Mass527.23
IUPAC Name(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cc(Cc3ccccc3)cc3ccccc23)C1=O.Cl
InChIInChI=1S/C32H33N3O2.ClH/c1-22(33-2)31(36)34-29-17-16-25-12-7-9-15-30(25)35(32(29)37)21-27-20-24(18-23-10-4-3-5-11-23)19-26-13-6-8-14-28(26)27;/h3-15,19-20,22,29,33H,16-18,21H2,1-2H3,(H,34,36);1H/t22-,29-;/m0./s1
InChIKeyJKUCUEKRRMEHDS-XLGQKKSSSA-N
XLogP5.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.10
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride with MolForge

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Related Compounds

6-(4-([1,1'-biphenyl]-2-yl)piperazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 23643664
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CID 11454028
6-[4-(2-methylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11785183
2-Amino-2-methyl-N-((3R)-2,3,4,5-tetrahydro-1-((2'-((((methylamino)carbonyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)-2-oxo-1H-1-benzazepin-3-yl)propanamide
CID 9807597
N-benzyl-2-methyl-N'-(5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)-malonamide
CID 10002640
Glycyl-N-2-naphthalenyl-L-phenylalaninamide
CID 152423
6-{4-[2-(propan-2-yl)phenyl]piperazin-1-yl}-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 23643663
6-[4-(2-ethylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768516
6-[4-(2-propylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768517
6-[4-(2-butylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 24768518
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 10530375
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(2-cyanophenyl)pyrrolidine-1,2-dicarboxamide
CID 10650495

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72949095) is (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cc(Cc3ccccc3)cc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is JKUCUEKRRMEHDS-XLGQKKSSSA-N. The full InChI is InChI=1S/C32H33N3O2.ClH/c1-22(33-2)31(36)34-29-17-16-25-12-7-9-15-30(25)35(32(29)37)21-27-20-24(18-23-10-4-3-5-11-23)19-26-13-6-8-14-28(26)27;/h3-15,19-20,22,29,33H,16-18,21H2,1-2H3,(H,34,36);1H/t22-,29-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 528.10 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(3-benzylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72949095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).