4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid

C22H26N2O5S2 — CID 43842499

IUPAC4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2C12CCCCC2
InChIInChI=1S/C22H26N2O5S2/c25-12(26)5-4-8-24-19(27)13-10-9-11(14(13)20(24)28)16-15(10)22(6-2-1-3-7-22)17-18(30-16)23-21(29)31-17/h10-11,13-16H,1-9H2,(H,23,29)(H,25,26)
InChIKeyMVYUPMVLFWOTID-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.84
Rot. Bonds4

About 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid

4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid (PubChem CID 43842499) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid.

Molecular Properties

Compound Name4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid
PubChem CID43842499
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2C12CCCCC2
InChIInChI=1S/C22H26N2O5S2/c25-12(26)5-4-8-24-19(27)13-10-9-11(14(13)20(24)28)16-15(10)22(6-2-1-3-7-22)17-18(30-16)23-21(29)31-17/h10-11,13-16H,1-9H2,(H,23,29)(H,25,26)
InChIKeyMVYUPMVLFWOTID-UHFFFAOYSA-N
XLogP2.84
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid?
The IUPAC name of 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid (CID 43842499) is 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid.
What is the SMILES notation for 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid?
The canonical SMILES for 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2C12CCCCC2.
What is the InChIKey of 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid?
The InChIKey is MVYUPMVLFWOTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c25-12(26)5-4-8-24-19(27)13-10-9-11(14(13)20(24)28)16-15(10)22(6-2-1-3-7-22)17-18(30-16)23-21(29)31-17/h10-11,13-16H,1-9H2,(H,23,29)(H,25,26).
What are the key properties of 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid?
4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid has a molecular weight of 462.59 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid is sourced from PubChem (CID 43842499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).