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

C26H38N4O7 — CID 70057242

About ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-1-methyl-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-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70057242) has the molecular formula C26H38N4O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-1-methyl-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-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• PubChem CID: 70057242
• Molecular Formula: C26H38N4O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
• SMILES: CCOC(=O)CC(C)N1CC(=O)N(C)c2ccc(CCC(=O)NCC(N)C(=O)OC(C)(C)C)cc2C1=O
• InChI: InChI=1S/C26H38N4O7/c1-7-36-23(33)12-16(2)30-15-22(32)29(6)20-10-8-17(13-18(20)24(30)34)9-11-21(31)28-14-19(27)25(35)37-26(3,4)5/h8,10,13,16,19H,7,9,11-12,14-15,27H2,1-6H3,(H,28,31)
• InChIKey: JQXJKBYNWLHPED-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 148.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	1.16
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]-1-methyl-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-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70057242) is ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-1-methyl-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-oxopropyl]-1-methyl-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-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1CC(=O)N(C)c2ccc(CCC(=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-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate?

The InChIKey is JQXJKBYNWLHPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O7/c1-7-36-23(33)12-16(2)30-15-22(32)29(6)20-10-8-17(13-18(20)24(30)34)9-11-21(31)28-14-19(27)25(35)37-26(3,4)5/h8,10,13,16,19H,7,9,11-12,14-15,27H2,1-6H3,(H,28,31).

What are the key properties of ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropyl]-1-methyl-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-oxopropyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 518.61 g/mol, XLogP of 1.16, 10 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]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70057242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).