benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate

C37H49N3O7 — CID 88682423

About benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate

benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate (PubChem CID 88682423) has the molecular formula C37H49N3O7 and a molecular weight of 647.81 g/mol. Its IUPAC name is benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
• PubChem CID: 88682423
• Molecular Formula: C37H49N3O7
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.36
• IUPAC Name: benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate
• SMILES: CCO[C@@H](CCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@H]1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C37H49N3O7/c1-5-45-33(38-31-19-18-29-14-9-10-16-32(29)40(35(31)43)24-34(42)47-37(2,3)4)17-11-15-30(25-41)28-20-22-39(23-21-28)36(44)46-26-27-12-7-6-8-13-27/h6-10,12-14,16,28,31,33,38H,5,11,15,17-24,26H2,1-4H3/t31-,33-/m0/s1
• InChIKey: ICMJUBBCMIXCGV-WEZIJMHWSA-N
• XLogP: 5.61
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate (CID 88682423) is benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate is CCO[C@@H](CCCC(=C=O)C1CCN(C(=O)OCc2ccccc2)CC1)N[C@H]1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

What is the InChIKey of benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?

The InChIKey is ICMJUBBCMIXCGV-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H49N3O7/c1-5-45-33(38-31-19-18-29-14-9-10-16-32(29)40(35(31)43)24-34(42)47-37(2,3)4)17-11-15-30(25-41)28-20-22-39(23-21-28)36(44)46-26-27-12-7-6-8-13-27/h6-10,12-14,16,28,31,33,38H,5,11,15,17-24,26H2,1-4H3/t31-,33-/m0/s1.

What are the key properties of benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate?

benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate has a molecular weight of 647.81 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(6S)-6-ethoxy-6-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-1-oxohex-1-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 88682423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).