benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

C30H39N3O6 — CID 22905216

About benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 22905216) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
• PubChem CID: 22905216
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
• SMILES: CN1C(=O)CN(CCC(=O)OCc2ccccc2)C(=O)c2cc(CCCCCNC(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C30H39N3O6/c1-30(2,3)39-29(37)31-17-10-6-9-11-22-14-15-25-24(19-22)28(36)33(20-26(34)32(25)4)18-16-27(35)38-21-23-12-7-5-8-13-23/h5,7-8,12-15,19H,6,9-11,16-18,20-21H2,1-4H3,(H,31,37)
• InChIKey: HKTWVXRZYLUXMX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

The IUPAC name of benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (CID 22905216) is benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.

What is the SMILES notation for benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

The canonical SMILES for benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is CN1C(=O)CN(CCC(=O)OCc2ccccc2)C(=O)c2cc(CCCCCNC(=O)OC(C)(C)C)ccc21.

What is the InChIKey of benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

The InChIKey is HKTWVXRZYLUXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-30(2,3)39-29(37)31-17-10-6-9-11-22-14-15-25-24(19-22)28(36)33(20-26(34)32(25)4)18-16-27(35)38-21-23-12-7-5-8-13-23/h5,7-8,12-15,19H,6,9-11,16-18,20-21H2,1-4H3,(H,31,37).

What are the key properties of benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?

benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 537.66 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 22905216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).