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

C35H47N3O7S — CID 14675953

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

benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 14675953) has the molecular formula C35H47N3O7S and a molecular weight of 653.84 g/mol. Its IUPAC name is benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate
• PubChem CID: 14675953
• Molecular Formula: C35H47N3O7S
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.31
• IUPAC Name: benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)C(CSCC1CCN(C(=O)OCc2ccccc2)CC1)NC1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C35H47N3O7S/c1-5-43-33(41)29(24-46-23-26-17-19-37(20-18-26)34(42)44-22-25-11-7-6-8-12-25)36-28-16-15-27-13-9-10-14-30(27)38(32(28)40)21-31(39)45-35(2,3)4/h6-14,26,28-29,36H,5,15-24H2,1-4H3
• InChIKey: BQNRHTSSJAWKNI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate (CID 14675953) is benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate is CCOC(=O)C(CSCC1CCN(C(=O)OCc2ccccc2)CC1)NC1CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O.

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

The InChIKey is BQNRHTSSJAWKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O7S/c1-5-43-33(41)29(24-46-23-26-17-19-37(20-18-26)34(42)44-22-25-11-7-6-8-12-25)36-28-16-15-27-13-9-10-14-30(27)38(32(28)40)21-31(39)45-35(2,3)4/h6-14,26,28-29,36H,5,15-24H2,1-4H3.

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

benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 653.84 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[3-ethoxy-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 14675953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).