[(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate

C34H47N3O6 — CID 138642576

About [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate

[(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate (PubChem CID 138642576) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate
• PubChem CID: 138642576
• Molecular Formula: C34H47N3O6
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.35
• IUPAC Name: [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate
• SMILES: Cc1cc(C2=Nc3ccc(OCCN[C@H](C(=O)O[C@H]4CCOC4)C(C)C)cc3CC[C@H]2CC2CCOCC2)cn(C)c1=O
• InChI: InChI=1S/C34H47N3O6/c1-22(2)31(34(39)43-29-11-15-41-21-29)35-12-16-42-28-7-8-30-25(19-28)5-6-26(18-24-9-13-40-14-10-24)32(36-30)27-17-23(3)33(38)37(4)20-27/h7-8,17,19-20,22,24,26,29,31,35H,5-6,9-16,18,21H2,1-4H3/t26-,29-,31-/m0/s1
• InChIKey: YHAMXXREUWLJHB-CRFLUJQRSA-N
• XLogP: 4.52
• TPSA: 100.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate?

The IUPAC name of [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate (CID 138642576) is [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate.

What is the SMILES notation for [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate?

The canonical SMILES for [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate is Cc1cc(C2=Nc3ccc(OCCN[C@H](C(=O)O[C@H]4CCOC4)C(C)C)cc3CC[C@H]2CC2CCOCC2)cn(C)c1=O.

What is the InChIKey of [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate?

The InChIKey is YHAMXXREUWLJHB-CRFLUJQRSA-N. The full InChI is InChI=1S/C34H47N3O6/c1-22(2)31(34(39)43-29-11-15-41-21-29)35-12-16-42-28-7-8-30-25(19-28)5-6-26(18-24-9-13-40-14-10-24)32(36-30)27-17-23(3)33(38)37(4)20-27/h7-8,17,19-20,22,24,26,29,31,35H,5-6,9-16,18,21H2,1-4H3/t26-,29-,31-/m0/s1.

What are the key properties of [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate?

[(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate has a molecular weight of 593.77 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate is sourced from PubChem (CID 138642576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).