(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid

C24H24N2O6S2 — CID 124776140

About (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid

(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid (PubChem CID 124776140) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid
• PubChem CID: 124776140
• Molecular Formula: C24H24N2O6S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.11
• IUPAC Name: (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C24H24N2O6S2/c1-8(2)17(23(30)31)26-21(28)15-11-7-12(16(15)22(26)29)18-14(11)13(9-3-5-10(27)6-4-9)19-20(33-18)25-24(32)34-19/h3-6,8,11-18,27H,7H2,1-2H3,(H,25,32)(H,30,31)/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
• InChIKey: AZEDPHLLLRJKGV-FQXXIRCGSA-N
• XLogP: 2.72
• TPSA: 127.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid (CID 124776140) is (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid?

The InChIKey is AZEDPHLLLRJKGV-FQXXIRCGSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-8(2)17(23(30)31)26-21(28)15-11-7-12(16(15)22(26)29)18-14(11)13(9-3-5-10(27)6-4-9)19-20(33-18)25-24(32)34-19/h3-6,8,11-18,27H,7H2,1-2H3,(H,25,32)(H,30,31)/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1.

What are the key properties of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid?

(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid has a molecular weight of 500.60 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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]-3-methylbutanoic acid is sourced from PubChem (CID 124776140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).