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

C37H44N4O7 — CID 70057862

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

ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70057862) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1,3-diphenyl-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-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 70057862
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1C(=O)c2cc(CCC(=O)NCC(N)C(=O)OC(C)(C)C)ccc2N(c2ccccc2)C(=O)C1c1ccccc1
• InChI: InChI=1S/C37H44N4O7/c1-6-47-32(43)21-24(2)40-33(26-13-9-7-10-14-26)35(45)41(27-15-11-8-12-16-27)30-19-17-25(22-28(30)34(40)44)18-20-31(42)39-23-29(38)36(46)48-37(3,4)5/h7-17,19,22,24,29,33H,6,18,20-21,23,38H2,1-5H3,(H,39,42)
• InChIKey: RBQGIEVYIMEHCO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 148.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-oxopropyl]-2,5-dioxo-1,3-diphenyl-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-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70057862) is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1,3-diphenyl-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-oxopropyl]-2,5-dioxo-1,3-diphenyl-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-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1C(=O)c2cc(CCC(=O)NCC(N)C(=O)OC(C)(C)C)ccc2N(c2ccccc2)C(=O)C1c1ccccc1.

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

The InChIKey is RBQGIEVYIMEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-6-47-32(43)21-24(2)40-33(26-13-9-7-10-14-26)35(45)41(27-15-11-8-12-16-27)30-19-17-25(22-28(30)34(40)44)18-20-31(42)39-23-29(38)36(46)48-37(3,4)5/h7-17,19,22,24,29,33H,6,18,20-21,23,38H2,1-5H3,(H,39,42).

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

ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 656.78 g/mol, XLogP of 4.61, 12 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-oxopropyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70057862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).