ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate

C32H38N4O7 — CID 70055605

About ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate

ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70055605) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 70055605
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CC(=O)NCC(N)C(=O)OC(C)(C)C)cc2C1=O
• InChI: InChI=1S/C32H38N4O7/c1-6-42-29(39)16-21(2)35-20-28(38)36(19-23-10-8-7-9-11-23)26-14-12-22(17-24(26)30(35)40)13-15-27(37)34-18-25(33)31(41)43-32(3,4)5/h7-12,14,17,21,25H,6,16,18-20,33H2,1-5H3,(H,34,37)
• InChIKey: RACAKEPQGUSFPO-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 148.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The IUPAC name of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70055605) is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate.

What is the SMILES notation for ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The canonical SMILES for ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1CC(=O)N(Cc2ccccc2)c2ccc(C#CC(=O)NCC(N)C(=O)OC(C)(C)C)cc2C1=O.

What is the InChIKey of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The InChIKey is RACAKEPQGUSFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-6-42-29(39)16-21(2)35-20-28(38)36(19-23-10-8-7-9-11-23)26-14-12-22(17-24(26)30(35)40)13-15-27(37)34-18-25(33)31(41)43-32(3,4)5/h7-12,14,17,21,25H,6,16,18-20,33H2,1-5H3,(H,34,37).

What are the key properties of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 590.68 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70055605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).