(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C29H33N3O3 — CID 72948909

About (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 72948909) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 72948909
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C4CC4)ccc23)C1=O
• InChI: InChI=1S/C29H33N3O3/c1-18(30-2)28(33)31-25-14-11-20-6-4-5-7-26(20)32(29(25)34)17-24-23-13-10-21(19-8-9-19)16-22(23)12-15-27(24)35-3/h4-7,10,12-13,15-16,18-19,25,30H,8-9,11,14,17H2,1-3H3,(H,31,33)/t18-,25-/m0/s1
• InChIKey: LKFKUZLLPDLQSG-BVZFJXPGSA-N
• XLogP: 4.30
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 72948909) is (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C4CC4)ccc23)C1=O.

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

The InChIKey is LKFKUZLLPDLQSG-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-18(30-2)28(33)31-25-14-11-20-6-4-5-7-26(20)32(29(25)34)17-24-23-13-10-21(19-8-9-19)16-22(23)12-15-27(24)35-3/h4-7,10,12-13,15-16,18-19,25,30H,8-9,11,14,17H2,1-3H3,(H,31,33)/t18-,25-/m0/s1.

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

(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 471.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72948909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).