methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate

C32H35N3O6 — CID 11284360

About methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate

methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 11284360) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate
• PubChem CID: 11284360
• Molecular Formula: C32H35N3O6
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate
• SMILES: COC(=O)CN1C(=O)C(CCCCCNC(=O)OCc2ccccc2)N(Cc2ccccc2)C(=O)c2ccccc21
• InChI: InChI=1S/C32H35N3O6/c1-40-29(36)22-35-27-18-11-10-17-26(27)30(37)34(21-24-13-5-2-6-14-24)28(31(35)38)19-9-4-12-20-33-32(39)41-23-25-15-7-3-8-16-25/h2-3,5-8,10-11,13-18,28H,4,9,12,19-23H2,1H3,(H,33,39)
• InChIKey: YCJUTKIEPNIPMP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.70
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 methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate?

The IUPAC name of methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate (CID 11284360) is methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate is COC(=O)CN1C(=O)C(CCCCCNC(=O)OCc2ccccc2)N(Cc2ccccc2)C(=O)c2ccccc21.

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

The InChIKey is YCJUTKIEPNIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-40-29(36)22-35-27-18-11-10-17-26(27)30(37)34(21-24-13-5-2-6-14-24)28(31(35)38)19-9-4-12-20-33-32(39)41-23-25-15-7-3-8-16-25/h2-3,5-8,10-11,13-18,28H,4,9,12,19-23H2,1H3,(H,33,39).

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

methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 557.65 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-benzyl-2,5-dioxo-3-[5-(phenylmethoxycarbonylamino)pentyl]-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 11284360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).