4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

C25H24N2O5S2 — CID 3709890

IUPAC4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(C=Cc2ccccc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C25H24N2O5S2/c28-16(29)7-4-10-27-23(30)18-14-11-15(19(18)24(27)31)20-17(14)13(9-8-12-5-2-1-3-6-12)21-22(33-20)26-25(32)34-21/h1-3,5-6,8-9,13-15,17-20H,4,7,10-11H2,(H,26,32)(H,28,29)
InChIKeyUAJPZFQBOLUYDE-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.44
Rot. Bonds6

About 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (PubChem CID 3709890) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.

Molecular Properties

Compound Name4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
PubChem CID3709890
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Name4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(C=Cc2ccccc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C25H24N2O5S2/c28-16(29)7-4-10-27-23(30)18-14-11-15(19(18)24(27)31)20-17(14)13(9-8-12-5-2-1-3-6-12)21-22(33-20)26-25(32)34-21/h1-3,5-6,8-9,13-15,17-20H,4,7,10-11H2,(H,26,32)(H,28,29)
InChIKeyUAJPZFQBOLUYDE-UHFFFAOYSA-N
XLogP3.44
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2R,9S,10R,11R,12R,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98150378
4-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124780771
4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124711948
4-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124711740
4-[(1S,2R,9R,10S,11S,12R,16R)-9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124710875
4-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)butanoic acid
CID 4969844
4-[(1R,2R,9R,10R,11R,12R,16S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98150319
4-[(1R,2R,9S,10R,11S,12R,16R)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 6592360
6-[(1R,2R,9R,10R,11S,12S,16S)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 124767107
6-[(9S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 19252069
3-[(1S,2R,9S,10S,11S,12R,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98682984
4-[(1S,2R,9R,10S,11S,12S,16R)-9-[4-(dimethylamino)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124764669

Frequently Asked Questions

What is the IUPAC name of 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
The IUPAC name of 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (CID 3709890) is 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.
What is the SMILES notation for 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
The canonical SMILES for 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(C=Cc2ccccc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
The InChIKey is UAJPZFQBOLUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c28-16(29)7-4-10-27-23(30)18-14-11-15(19(18)24(27)31)20-17(14)13(9-8-12-5-2-1-3-6-12)21-22(33-20)26-25(32)34-21/h1-3,5-6,8-9,13-15,17-20H,4,7,10-11H2,(H,26,32)(H,28,29).
What are the key properties of 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid has a molecular weight of 496.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is sourced from PubChem (CID 3709890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).