6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid

C30H36N2O7S2 — CID 16558063

About 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid

6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid (PubChem CID 16558063) has the molecular formula C30H36N2O7S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid
• PubChem CID: 16558063
• Molecular Formula: C30H36N2O7S2
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.20
• IUPAC Name: 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCCCC(=O)O)C(=O)C45)C23)ccc1OCC(C)C
• InChI: InChI=1S/C30H36N2O7S2/c1-14(2)13-39-18-9-8-15(11-19(18)38-3)21-22-16-12-17(25(22)40-27-26(21)41-30(37)31-27)24-23(16)28(35)32(29(24)36)10-6-4-5-7-20(33)34/h8-9,11,14,16-17,21-25H,4-7,10,12-13H2,1-3H3,(H,31,37)(H,33,34)
• InChIKey: PVLBVDSSVFAWRB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 126.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid?

The IUPAC name of 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid (CID 16558063) is 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid.

What is the SMILES notation for 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid?

The canonical SMILES for 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCCCC(=O)O)C(=O)C45)C23)ccc1OCC(C)C.

What is the InChIKey of 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid?

The InChIKey is PVLBVDSSVFAWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O7S2/c1-14(2)13-39-18-9-8-15(11-19(18)38-3)21-22-16-12-17(25(22)40-27-26(21)41-30(37)31-27)24-23(16)28(35)32(29(24)36)10-6-4-5-7-20(33)34/h8-9,11,14,16-17,21-25H,4-7,10,12-13H2,1-3H3,(H,31,37)(H,33,34).

What are the key properties of 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid?

6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid has a molecular weight of 600.76 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[3-methoxy-4-(2-methylpropoxy)phenyl]-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]hexanoic acid is sourced from PubChem (CID 16558063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).