benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate

C28H40N6O5 — CID 18975598

IUPACbenzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1)c(=O)n2C
InChIInChI=1S/C28H40N6O5/c1-32-21-31-25-24(32)26(36)34(28(38)33(25)2)18-14-9-7-5-3-4-6-8-13-17-29-23(35)19-30-27(37)39-20-22-15-11-10-12-16-22/h10-12,15-16,21H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,37)
InChIKeyCCPOUZBHVNSNLB-UHFFFAOYSA-N
MW540.67 g/mol
LogP2.99
Rot. Bonds16

About benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate

benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate (PubChem CID 18975598) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate
PubChem CID18975598
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Namebenzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate
SMILESCn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1)c(=O)n2C
InChIInChI=1S/C28H40N6O5/c1-32-21-31-25-24(32)26(36)34(28(38)33(25)2)18-14-9-7-5-3-4-6-8-13-17-29-23(35)19-30-27(37)39-20-22-15-11-10-12-16-22/h10-12,15-16,21H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,37)
InChIKeyCCPOUZBHVNSNLB-UHFFFAOYSA-N
XLogP2.99
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate (CID 18975598) is benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate is Cn1cnc2c1c(=O)n(CCCCCCCCCCCNC(=O)CNC(=O)OCc1ccccc1)c(=O)n2C.
What is the InChIKey of benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate?
The InChIKey is CCPOUZBHVNSNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-32-21-31-25-24(32)26(36)34(28(38)33(25)2)18-14-9-7-5-3-4-6-8-13-17-29-23(35)19-30-27(37)39-20-22-15-11-10-12-16-22/h10-12,15-16,21H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,37).
What are the key properties of benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate has a molecular weight of 540.67 g/mol, XLogP of 2.99, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18975598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).