(2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C27H28N6O2 — CID 158136281

About (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

(2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 158136281) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 158136281
• Molecular Formula: C27H28N6O2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.23
• IUPAC Name: (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccc(-c4nn[nH]n4)cc23)C1=O
• InChI: InChI=1S/C27H28N6O2/c1-3-17(2)26(34)28-23-14-13-19-7-4-5-10-24(19)33(27(23)35)16-21-9-6-8-18-11-12-20(15-22(18)21)25-29-31-32-30-25/h4-12,15,17,23H,3,13-14,16H2,1-2H3,(H,28,34)(H,29,30,31,32)/t17-,23+/m1/s1
• InChIKey: FTJRESCGTRTTKG-HXOBKFHXSA-N
• XLogP: 4.03
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The IUPAC name of (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 158136281) is (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

What is the SMILES notation for (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The canonical SMILES for (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CC[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccc(-c4nn[nH]n4)cc23)C1=O.

What is the InChIKey of (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

The InChIKey is FTJRESCGTRTTKG-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-3-17(2)26(34)28-23-14-13-19-7-4-5-10-24(19)33(27(23)35)16-21-9-6-8-18-11-12-20(15-22(18)21)25-29-31-32-30-25/h4-12,15,17,23H,3,13-14,16H2,1-2H3,(H,28,34)(H,29,30,31,32)/t17-,23+/m1/s1.

What are the key properties of (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?

(2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 468.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-N-[(3S)-2-oxo-1-[[7-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 158136281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).