5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate

C26H34N2O2S — CID 155222132

IUPAC5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate
SMILESCC(N)(CN)C(=O)OCCCCCSc1ccc(C2=Cc3ccccc3CCC2)cc1
InChIInChI=1S/C26H34N2O2S/c1-26(28,19-27)25(29)30-16-5-2-6-17-31-24-14-12-21(13-15-24)23-11-7-10-20-8-3-4-9-22(20)18-23/h3-4,8-9,12-15,18H,2,5-7,10-11,16-17,19,27-28H2,1H3
InChIKeyFFSKWCUDVHMYHZ-UHFFFAOYSA-N
MW438.64 g/mol
LogP5.05
Rot. Bonds10

About 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate

5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate (PubChem CID 155222132) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate.

Molecular Properties

Compound Name5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate
PubChem CID155222132
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate
SMILESCC(N)(CN)C(=O)OCCCCCSc1ccc(C2=Cc3ccccc3CCC2)cc1
InChIInChI=1S/C26H34N2O2S/c1-26(28,19-27)25(29)30-16-5-2-6-17-31-24-14-12-21(13-15-24)23-11-7-10-20-8-3-4-9-22(20)18-23/h3-4,8-9,12-15,18H,2,5-7,10-11,16-17,19,27-28H2,1H3
InChIKeyFFSKWCUDVHMYHZ-UHFFFAOYSA-N
XLogP5.05
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate?
The IUPAC name of 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate (CID 155222132) is 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate.
What is the SMILES notation for 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate?
The canonical SMILES for 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate is CC(N)(CN)C(=O)OCCCCCSc1ccc(C2=Cc3ccccc3CCC2)cc1.
What is the InChIKey of 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate?
The InChIKey is FFSKWCUDVHMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-26(28,19-27)25(29)30-16-5-2-6-17-31-24-14-12-21(13-15-24)23-11-7-10-20-8-3-4-9-22(20)18-23/h3-4,8-9,12-15,18H,2,5-7,10-11,16-17,19,27-28H2,1H3.
What are the key properties of 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate?
5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate has a molecular weight of 438.64 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate is sourced from PubChem (CID 155222132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).