(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid

C27H35N3O4 — CID 139566827

About (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid

(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid (PubChem CID 139566827) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid
• PubChem CID: 139566827
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid
• SMILES: CC[C@H](NCc1ccc2c(c1)N=C(c1c[nH]c(=O)c(C)c1)C(CC1CCOCC1)CC2)C(=O)O
• InChI: InChI=1S/C27H35N3O4/c1-3-23(27(32)33)28-15-19-4-5-20-6-7-21(13-18-8-10-34-11-9-18)25(30-24(20)14-19)22-12-17(2)26(31)29-16-22/h4-5,12,14,16,18,21,23,28H,3,6-11,13,15H2,1-2H3,(H,29,31)(H,32,33)/t21?,23-/m0/s1
• InChIKey: RSJNZPZUEXBCPI-YANBTOMASA-N
• XLogP: 4.14
• TPSA: 103.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid?

The IUPAC name of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid (CID 139566827) is (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid.

What is the SMILES notation for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid?

The canonical SMILES for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid is CC[C@H](NCc1ccc2c(c1)N=C(c1c[nH]c(=O)c(C)c1)C(CC1CCOCC1)CC2)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid?

The InChIKey is RSJNZPZUEXBCPI-YANBTOMASA-N. The full InChI is InChI=1S/C27H35N3O4/c1-3-23(27(32)33)28-15-19-4-5-20-6-7-21(13-18-8-10-34-11-9-18)25(30-24(20)14-19)22-12-17(2)26(31)29-16-22/h4-5,12,14,16,18,21,23,28H,3,6-11,13,15H2,1-2H3,(H,29,31)(H,32,33)/t21?,23-/m0/s1.

What are the key properties of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid?

(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]butanoic acid is sourced from PubChem (CID 139566827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).