(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide

C26H28N4O3 — CID 59989936

IUPAC(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide
SMILESNCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)CCCc2ccccc21
InChIInChI=1S/C26H28N4O3/c27-17-28-26(33)22(15-18-12-13-19-6-1-2-8-21(19)14-18)29-24(31)16-30-23-10-4-3-7-20(23)9-5-11-25(30)32/h1-4,6-8,10,12-14,22H,5,9,11,15-17,27H2,(H,28,33)(H,29,31)/t22-/m1/s1
InChIKeySZEGRNMKNAFZFV-JOCHJYFZSA-N
MW444.54 g/mol
LogP2.27
Rot. Bonds7

About (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide

(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide (PubChem CID 59989936) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide
PubChem CID59989936
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide
SMILESNCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)CCCc2ccccc21
InChIInChI=1S/C26H28N4O3/c27-17-28-26(33)22(15-18-12-13-19-6-1-2-8-21(19)14-18)29-24(31)16-30-23-10-4-3-7-20(23)9-5-11-25(30)32/h1-4,6-8,10,12-14,22H,5,9,11,15-17,27H2,(H,28,33)(H,29,31)/t22-/m1/s1
InChIKeySZEGRNMKNAFZFV-JOCHJYFZSA-N
XLogP2.27
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide (CID 59989936) is (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide is NCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)CCCc2ccccc21.
What is the InChIKey of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide?
The InChIKey is SZEGRNMKNAFZFV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28N4O3/c27-17-28-26(33)22(15-18-12-13-19-6-1-2-8-21(19)14-18)29-24(31)16-30-23-10-4-3-7-20(23)9-5-11-25(30)32/h1-4,6-8,10,12-14,22H,5,9,11,15-17,27H2,(H,28,33)(H,29,31)/t22-/m1/s1.
What are the key properties of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide?
(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide has a molecular weight of 444.54 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide is sourced from PubChem (CID 59989936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).