ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate

C34H49N3O9 — CID 58935423

About ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate

ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate (PubChem CID 58935423) has the molecular formula C34H49N3O9 and a molecular weight of 643.78 g/mol. Its IUPAC name is ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
• PubChem CID: 58935423
• Molecular Formula: C34H49N3O9
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.35
• IUPAC Name: ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate
• SMILES: CCOC(=O)C(CC(=O)NCCCOC(C)=O)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1
• InChI: InChI=1S/C34H49N3O9/c1-6-44-31(42)25(20-28(39)35-18-11-19-45-23(2)38)21-34(16-9-10-17-34)32(43)36-26-15-14-24-12-7-8-13-27(24)37(30(26)41)22-29(40)46-33(3,4)5/h7-8,12-13,25-26H,6,9-11,14-22H2,1-5H3,(H,35,39)(H,36,43)/t25?,26-/m0/s1
• InChIKey: WYHFQYINTISNNN-AMVUTOCUSA-N
• XLogP: 3.38
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

The IUPAC name of ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate (CID 58935423) is ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

The canonical SMILES for ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate is CCOC(=O)C(CC(=O)NCCCOC(C)=O)CC1(C(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)CCCC1.

What is the InChIKey of ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

The InChIKey is WYHFQYINTISNNN-AMVUTOCUSA-N. The full InChI is InChI=1S/C34H49N3O9/c1-6-44-31(42)25(20-28(39)35-18-11-19-45-23(2)38)21-34(16-9-10-17-34)32(43)36-26-15-14-24-12-7-8-13-27(24)37(30(26)41)22-29(40)46-33(3,4)5/h7-8,12-13,25-26H,6,9-11,14-22H2,1-5H3,(H,35,39)(H,36,43)/t25?,26-/m0/s1.

What are the key properties of ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate?

ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate has a molecular weight of 643.78 g/mol, XLogP of 3.38, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-acetyloxypropylamino)-2-[[1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-oxobutanoate is sourced from PubChem (CID 58935423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).