CID 167699298

C79H84BBr3N9O15S — CID 167699298

About CID 167699298

CID 167699298 (PubChem CID 167699298) has the molecular formula C79H84BBr3N9O15S and a molecular weight of 1682.18 g/mol.

Molecular Properties

• Compound Name: CID 167699298
• PubChem CID: 167699298
• Molecular Formula: C79H84BBr3N9O15S
• Molecular Weight: 1682.18 g/mol
• Exact Mass: 1678.35
• IUPAC Name: —
• SMILES: COC(=O)[C@@H]1Cc2cc(Br)cc3c2N1C(=O)[C@@H](NC(C)=O)CC3.COC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(C)=O)CC3.C[C@H]1CCc2cc(Br)cc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c1ccccc1)c1ccccc1)C3.C[C@H]1CCc2cc(Br)cc3c2N(C1=O)[C@H](C(=O)O)C3.[B]=NS
• InChI: InChI=1S/C33H34BrN3O4.C16H17BrN2O4.C16H18N2O4.C14H14BrNO3.BHNS/c1-20-12-13-23-16-25(34)17-24-18-28(37(31(23)24)33(20)41)32(40)36-27(14-15-30(35)39)29(38)19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-8(20)18-12-4-3-9-5-11(17)6-10-7-13(16(22)23-2)19(14(9)10)15(12)21;1-9(19)17-12-7-6-10-4-3-5-11-8-13(16(21)22-2)18(14(10)11)15(12)20;1-7-2-3-8-4-10(15)5-9-6-11(14(18)19)16(12(8)9)13(7)17;1-2-3/h2-11,16-17,20,26-28H,12-15,18-19H2,1H3,(H2,35,39)(H,36,40);5-6,12-13H,3-4,7H2,1-2H3,(H,18,20);3-5,12-13H,6-8H2,1-2H3,(H,17,19);4-5,7,11H,2-3,6H2,1H3,(H,18,19);3H/t20-,27-,28-;2*12-,13-;7-,11-;/m0000./s1
• InChIKey: KUHURCOSGSOOQR-RBQCWKFKSA-N
• XLogP: 9.29
• TPSA: 330.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.18
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167699298?

The IUPAC name of CID 167699298 (CID 167699298) is not available.

What is the SMILES notation for CID 167699298?

The canonical SMILES for CID 167699298 is COC(=O)[C@@H]1Cc2cc(Br)cc3c2N1C(=O)[C@@H](NC(C)=O)CC3.COC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(C)=O)CC3.C[C@H]1CCc2cc(Br)cc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c1ccccc1)c1ccccc1)C3.C[C@H]1CCc2cc(Br)cc3c2N(C1=O)[C@H](C(=O)O)C3.[B]=NS.

What is the InChIKey of CID 167699298?

The InChIKey is KUHURCOSGSOOQR-RBQCWKFKSA-N. The full InChI is InChI=1S/C33H34BrN3O4.C16H17BrN2O4.C16H18N2O4.C14H14BrNO3.BHNS/c1-20-12-13-23-16-25(34)17-24-18-28(37(31(23)24)33(20)41)32(40)36-27(14-15-30(35)39)29(38)19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-8(20)18-12-4-3-9-5-11(17)6-10-7-13(16(22)23-2)19(14(9)10)15(12)21;1-9(19)17-12-7-6-10-4-3-5-11-8-13(16(21)22-2)18(14(10)11)15(12)20;1-7-2-3-8-4-10(15)5-9-6-11(14(18)19)16(12(8)9)13(7)17;1-2-3/h2-11,16-17,20,26-28H,12-15,18-19H2,1H3,(H2,35,39)(H,36,40);5-6,12-13H,3-4,7H2,1-2H3,(H,18,20);3-5,12-13H,6-8H2,1-2H3,(H,17,19);4-5,7,11H,2-3,6H2,1H3,(H,18,19);3H/t20-,27-,28-;2*12-,13-;7-,11-;/m0000./s1.

What are the key properties of CID 167699298?

CID 167699298 has a molecular weight of 1682.18 g/mol, XLogP of 9.29, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167699298 is sourced from PubChem (CID 167699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).