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

C22H21N3O5S2 — CID 4969844

IUPAC4-(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
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C22H21N3O5S2/c26-12(27)4-2-6-25-20(28)15-10-7-11(16(15)21(25)29)17-14(10)13(9-3-1-5-23-8-9)18-19(31-17)24-22(30)32-18/h1,3,5,8,10-11,13-17H,2,4,6-7H2,(H,24,30)(H,26,27)
InChIKeyKTTHAKJMLPSJHY-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.17
Rot. Bonds5

About 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

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 (PubChem CID 4969844) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID4969844
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name4-(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
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C22H21N3O5S2/c26-12(27)4-2-6-25-20(28)15-10-7-11(16(15)21(25)29)17-14(10)13(9-3-1-5-23-8-9)18-19(31-17)24-22(30)32-18/h1,3,5,8,10-11,13-17H,2,4,6-7H2,(H,24,30)(H,26,27)
InChIKeyKTTHAKJMLPSJHY-UHFFFAOYSA-N
XLogP2.17
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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)hexanoic acid
CID 4897150
6-[(1S,2S,9R,10S,11R,12S,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]hexanoic acid
CID 2146295
3-[(1R,2S,9S,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]propanoic acid
CID 98150325
2-[(1R,2R,9R,10S,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]acetic acid
CID 99984918
2-[(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]acetic acid
CID 98150343
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-[(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,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
ethyl 3-[(1R,2R,9R,10R,11S,12S,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]propanoate
CID 124712239
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 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?
The InChIKey is KTTHAKJMLPSJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c26-12(27)4-2-6-25-20(28)15-10-7-11(16(15)21(25)29)17-14(10)13(9-3-1-5-23-8-9)18-19(31-17)24-22(30)32-18/h1,3,5,8,10-11,13-17H,2,4,6-7H2,(H,24,30)(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 471.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4969844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).