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

C28H32N2O6S3 — CID 18865673

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

4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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 18865673) has the molecular formula C28H32N2O6S3 and a molecular weight of 588.77 g/mol. Its IUPAC name is 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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 Name: 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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: 18865673
• Molecular Formula: C28H32N2O6S3
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.14
• IUPAC Name: 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
• SMILES: COc1cc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCC(C)C
• InChI: InChI=1S/C28H32N2O6S3/c1-12(2)11-36-16-7-6-13(9-17(16)35-3)19-20-14-10-15(23(20)38-25-24(19)39-28(37)29-25)22-21(14)26(33)30(27(22)34)8-4-5-18(31)32/h6-7,9,12,14-15,19-23H,4-5,8,10-11H2,1-3H3,(H,29,37)(H,31,32)
• InChIKey: XHBUHEKZMDFCPM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 108.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (CID 18865673) is 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is COc1cc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCC(C)C.

What is the InChIKey of 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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 XHBUHEKZMDFCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S3/c1-12(2)11-36-16-7-6-13(9-17(16)35-3)19-20-14-10-15(23(20)38-25-24(19)39-28(37)29-25)22-21(14)26(33)30(27(22)34)8-4-5-18(31)32/h6-7,9,12,14-15,19-23H,4-5,8,10-11H2,1-3H3,(H,29,37)(H,31,32).

What are the key properties of 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?

4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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 588.77 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-13,15-dioxo-6-sulfanylidene-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 18865673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).