5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione

C39H54N4O5 — CID 123917849

IUPAC5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione
SMILESCCC(N)(CC)CCCC(C)CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C(CC)(CC)CC(C)CCCN)C4=O)cc2C1=O
InChIInChI=1S/C39H54N4O5/c1-7-38(41,8-2)19-11-13-26(6)24-42-34(45)29-17-15-27(21-31(29)35(42)46)33(44)28-16-18-30-32(22-28)37(48)43(36(30)47)39(9-3,10-4)23-25(5)14-12-20-40/h15-18,21-22,25-26H,7-14,19-20,23-24,40-41H2,1-6H3
InChIKeyASCIMLASSWCLDN-UHFFFAOYSA-N
MW658.88 g/mol
LogP6.76
Rot. Bonds18

About 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione

5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione (PubChem CID 123917849) has the molecular formula C39H54N4O5 and a molecular weight of 658.88 g/mol. Its IUPAC name is 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione
PubChem CID123917849
Molecular FormulaC39H54N4O5
Molecular Weight658.88 g/mol
Exact Mass658.41
IUPAC Name5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione
SMILESCCC(N)(CC)CCCC(C)CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C(CC)(CC)CC(C)CCCN)C4=O)cc2C1=O
InChIInChI=1S/C39H54N4O5/c1-7-38(41,8-2)19-11-13-26(6)24-42-34(45)29-17-15-27(21-31(29)35(42)46)33(44)28-16-18-30-32(22-28)37(48)43(36(30)47)39(9-3,10-4)23-25(5)14-12-20-40/h15-18,21-22,25-26H,7-14,19-20,23-24,40-41H2,1-6H3
InChIKeyASCIMLASSWCLDN-UHFFFAOYSA-N
XLogP6.76
TPSA143.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione?
The IUPAC name of 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione (CID 123917849) is 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione is CCC(N)(CC)CCCC(C)CN1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(C(CC)(CC)CC(C)CCCN)C4=O)cc2C1=O.
What is the InChIKey of 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione?
The InChIKey is ASCIMLASSWCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O5/c1-7-38(41,8-2)19-11-13-26(6)24-42-34(45)29-17-15-27(21-31(29)35(42)46)33(44)28-16-18-30-32(22-28)37(48)43(36(30)47)39(9-3,10-4)23-25(5)14-12-20-40/h15-18,21-22,25-26H,7-14,19-20,23-24,40-41H2,1-6H3.
What are the key properties of 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione?
5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione has a molecular weight of 658.88 g/mol, XLogP of 6.76, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-amino-3-ethyl-5-methyloctan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2-(6-amino-6-ethyl-2-methyloctyl)isoindole-1,3-dione is sourced from PubChem (CID 123917849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).