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

C31H30N2O5S2 — CID 18862025

IUPACpropan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
SMILESCC(C)OC(=O)C(C)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C31H30N2O5S2/c1-14(2)38-30(36)15(3)33-28(34)23-19-13-20(24(23)29(33)35)25-22(19)21(26-27(39-25)32-31(37)40-26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15,19-25H,13H2,1-3H3,(H,32,37)
InChIKeyYYDBSYBKCKASAE-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.92
Rot. Bonds5

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

propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate (PubChem CID 18862025) has the molecular formula C31H30N2O5S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
PubChem CID18862025
Molecular FormulaC31H30N2O5S2
Molecular Weight574.72 g/mol
Exact Mass574.16
IUPAC Namepropan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
SMILESCC(C)OC(=O)C(C)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C31H30N2O5S2/c1-14(2)38-30(36)15(3)33-28(34)23-19-13-20(24(23)29(33)35)25-22(19)21(26-27(39-25)32-31(37)40-26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15,19-25H,13H2,1-3H3,(H,32,37)
InChIKeyYYDBSYBKCKASAE-UHFFFAOYSA-N
XLogP4.92
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.92
H-Bond Donors ≤ 51
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 propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
The IUPAC name of propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate (CID 18862025) is propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate.
What is the SMILES notation for propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
The canonical SMILES for propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate is CC(C)OC(=O)C(C)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(-c4ccccc4)cc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
The InChIKey is YYDBSYBKCKASAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S2/c1-14(2)38-30(36)15(3)33-28(34)23-19-13-20(24(23)29(33)35)25-22(19)21(26-27(39-25)32-31(37)40-26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,14-15,19-25H,13H2,1-3H3,(H,32,37).
What are the key properties of propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?
propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate has a molecular weight of 574.72 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[6,13,15-trioxo-9-(4-phenylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate is sourced from PubChem (CID 18862025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).