CID 158872673

C₈₀H₉₈Br₄N₁₆O₁₄S₁₅ — CID 158872673

About CID 158872673

CID 158872673 (PubChem CID 158872673) has the molecular formula C₈₀H₉₈Br₄N₁₆O₁₄S₁₅ and a molecular weight of 2308.38 g/mol.

Molecular Properties

• Compound Name: CID 158872673
• PubChem CID: 158872673
• Molecular Formula: C₈₀H₉₈Br₄N₁₆O₁₄S₁₅
• Molecular Weight: 2308.38 g/mol
• Exact Mass: 2302.00
• IUPAC Name: —
• SMILES: CC(=O)c1cn(CC(=O)N[C@H](C(=O)Nc2cccc(Br)n2)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@H](O)[C@H](N)C(=O)Nc1cccc(Br)n1.C[C@H](C(=O)Nc1cccc(Br)n1)[C@@H](C)OC(C)(C)C.C[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
• InChI: InChI=1S/C26H25BrN6O4.C17H15N3O3.C14H21BrN2O2.C9H12BrN3O2.C9H18O3.C5H5BrN2.S5.S4.S3.S2.H2S/c1-14(34)20-12-33(21-8-7-17(9-19(20)21)18-10-28-16(3)29-11-18)13-24(36)32-25(15(2)35)26(37)31-23-6-4-5-22(27)30-23;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-9(10(2)19-14(3,4)5)13(18)17-12-8-6-7-11(15)16-12;1-5(14)8(11)9(15)13-7-4-2-3-6(10)12-7;1-6(8(10)11)7(2)12-9(3,4)5;6-4-2-1-3-5(7)8-4;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-12,15,25,35H,13H2,1-3H3,(H,32,36)(H,30,31,37);3-8H,9H2,1-2H3,(H,22,23);6-10H,1-5H3,(H,16,17,18);2-5,8,14H,11H2,1H3,(H,12,13,15);6-7H,1-5H3,(H,10,11);1-3H,(H2,7,8);;;;;1H2/t15-,25+;;9-,10+;5-,8+;6-,7+;;;;;;/m1.010....../s1
• InChIKey: JCARHMAWKQCPPG-IDTFRTTKSA-N
• XLogP: 13.49
• TPSA: 449.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2308.38
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158872673?

The IUPAC name of CID 158872673 (CID 158872673) is not available.

What is the SMILES notation for CID 158872673?

The canonical SMILES for CID 158872673 is CC(=O)c1cn(CC(=O)N[C@H](C(=O)Nc2cccc(Br)n2)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.C[C@@H](O)[C@H](N)C(=O)Nc1cccc(Br)n1.C[C@H](C(=O)Nc1cccc(Br)n1)[C@@H](C)OC(C)(C)C.C[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.Nc1cccc(Br)n1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.

What is the InChIKey of CID 158872673?

The InChIKey is JCARHMAWKQCPPG-IDTFRTTKSA-N. The full InChI is InChI=1S/C26H25BrN6O4.C17H15N3O3.C14H21BrN2O2.C9H12BrN3O2.C9H18O3.C5H5BrN2.S5.S4.S3.S2.H2S/c1-14(34)20-12-33(21-8-7-17(9-19(20)21)18-10-28-16(3)29-11-18)13-24(36)32-25(15(2)35)26(37)31-23-6-4-5-22(27)30-23;1-10(21)15-8-20(9-17(22)23)16-4-3-12(5-14(15)16)13-6-18-11(2)19-7-13;1-9(10(2)19-14(3,4)5)13(18)17-12-8-6-7-11(15)16-12;1-5(14)8(11)9(15)13-7-4-2-3-6(10)12-7;1-6(8(10)11)7(2)12-9(3,4)5;6-4-2-1-3-5(7)8-4;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h4-12,15,25,35H,13H2,1-3H3,(H,32,36)(H,30,31,37);3-8H,9H2,1-2H3,(H,22,23);6-10H,1-5H3,(H,16,17,18);2-5,8,14H,11H2,1H3,(H,12,13,15);6-7H,1-5H3,(H,10,11);1-3H,(H2,7,8);;;;;1H2/t15-,25+;;9-,10+;5-,8+;6-,7+;;;;;;/m1.010....../s1.

What are the key properties of CID 158872673?

CID 158872673 has a molecular weight of 2308.38 g/mol, XLogP of 13.49, 22 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158872673 is sourced from PubChem (CID 158872673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158872673 — identifiers, structure, computed properties (public domain)

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