(2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C27H29N7O3 — CID 134227465

About (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 134227465) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 134227465
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C[C@@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4nn[nH]n4)ccc23)C1=O)C(N)=O
• InChI: InChI=1S/C27H29N7O3/c1-29-22(25(28)35)14-19-8-7-16-5-3-4-6-23(16)34(27(19)36)15-21-20-11-9-18(26-30-32-33-31-26)13-17(20)10-12-24(21)37-2/h3-6,9-13,19,22,29H,7-8,14-15H2,1-2H3,(H2,28,35)(H,30,31,32,33)/t19-,22-/m0/s1
• InChIKey: JPYLCKKAEAUBEV-UGKGYDQZSA-N
• XLogP: 2.59
• TPSA: 139.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 134227465) is (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C[C@@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4nn[nH]n4)ccc23)C1=O)C(N)=O.

What is the InChIKey of (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is JPYLCKKAEAUBEV-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-29-22(25(28)35)14-19-8-7-16-5-3-4-6-23(16)34(27(19)36)15-21-20-11-9-18(26-30-32-33-31-26)13-17(20)10-12-24(21)37-2/h3-6,9-13,19,22,29H,7-8,14-15H2,1-2H3,(H2,28,35)(H,30,31,32,33)/t19-,22-/m0/s1.

What are the key properties of (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?

(2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 499.58 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(3S)-1-[[2-methoxy-6-(2H-tetrazol-5-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 134227465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).