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

C25H26N2O6S2 — CID 98176346

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

(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid (PubChem CID 98176346) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid
• PubChem CID: 98176346
• Molecular Formula: C25H26N2O6S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.12
• IUPAC Name: (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O
• InChI: InChI=1S/C25H26N2O6S2/c1-9(2)7-13(24(31)32)27-22(29)17-11-8-12(18(17)23(27)30)19-16(11)15(10-5-3-4-6-14(10)28)20-21(34-19)26-25(33)35-20/h3-6,9,11-13,15-19,28H,7-8H2,1-2H3,(H,26,33)(H,31,32)/t11-,12+,13-,15+,16+,17-,18+,19-/m1/s1
• InChIKey: JCKKXGZNNQHJKE-NELHIHCMSA-N
• XLogP: 3.11
• TPSA: 127.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.11
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-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid (CID 98176346) is (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid.

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

The canonical SMILES for (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccccc5O)[C@H]34)[C@@H]2C1=O.

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

The InChIKey is JCKKXGZNNQHJKE-NELHIHCMSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-9(2)7-13(24(31)32)27-22(29)17-11-8-12(18(17)23(27)30)19-16(11)15(10-5-3-4-6-14(10)28)20-21(34-19)26-25(33)35-20/h3-6,9,11-13,15-19,28H,7-8H2,1-2H3,(H,26,33)(H,31,32)/t11-,12+,13-,15+,16+,17-,18+,19-/m1/s1.

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

(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid has a molecular weight of 514.63 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid is sourced from PubChem (CID 98176346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).