benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate

C28H37N9O6 — CID 58354097

About benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate

benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate (PubChem CID 58354097) has the molecular formula C28H37N9O6 and a molecular weight of 595.66 g/mol. Its IUPAC name is benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate
• PubChem CID: 58354097
• Molecular Formula: C28H37N9O6
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.29
• IUPAC Name: benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate
• SMILES: CN1CCN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)nc(NCCCNC(=O)OC(C)(C)C)nc32)CC1=O
• InChI: InChI=1S/C28H37N9O6/c1-28(2,3)43-26(40)30-12-8-11-29-25-32-23(33-27(41)42-17-19-9-6-5-7-10-19)22-24(34-25)37(18-31-22)16-21(39)36-14-13-35(4)20(38)15-36/h5-7,9-10,18H,8,11-17H2,1-4H3,(H,30,40)(H2,29,32,33,34,41)
• InChIKey: WOCKUAVDIPEHRF-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 172.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate?

The IUPAC name of benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate (CID 58354097) is benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate.

What is the SMILES notation for benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate?

The canonical SMILES for benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate is CN1CCN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)nc(NCCCNC(=O)OC(C)(C)C)nc32)CC1=O.

What is the InChIKey of benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate?

The InChIKey is WOCKUAVDIPEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O6/c1-28(2,3)43-26(40)30-12-8-11-29-25-32-23(33-27(41)42-17-19-9-6-5-7-10-19)22-24(34-25)37(18-31-22)16-21(39)36-14-13-35(4)20(38)15-36/h5-7,9-10,18H,8,11-17H2,1-4H3,(H,30,40)(H2,29,32,33,34,41).

What are the key properties of benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate?

benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate has a molecular weight of 595.66 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate is sourced from PubChem (CID 58354097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).