CID 159286031

C97H124BCl3F3N15NaO17S3 — CID 159286031

About CID 159286031

CID 159286031 (PubChem CID 159286031) has the molecular formula C97H124BCl3F3N15NaO17S3 and a molecular weight of 2065.50 g/mol.

Molecular Properties

• Compound Name: CID 159286031
• PubChem CID: 159286031
• Molecular Formula: C97H124BCl3F3N15NaO17S3
• Molecular Weight: 2065.50 g/mol
• Exact Mass: 2062.75
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC(C)N1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)CCc2cccc(F)c2Cl)CC1.CC(C)N1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)Cc2cccc(F)c2Cl)CC1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCNCC1)COC(=O)Nc1cc2ccccc2cn1.S.S.S.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C32H39ClFN5O4.C30H37ClFN5O3.C29H33ClFN5O4.C4H6O4.C2H3BO2.Na.3H2S/c1-22(2)38-15-17-39(18-16-38)30(41)14-12-26(37(3)29(40)13-11-23-9-6-10-27(34)31(23)33)21-43-32(42)36-28-19-24-7-4-5-8-25(24)20-35-28;1-21(2)36-13-15-37(16-14-36)28(38)12-11-25(35(3)19-24-9-6-10-26(32)29(24)31)20-40-30(39)34-27-17-22-7-4-5-8-23(22)18-33-27;1-35(26(37)11-9-20-7-4-8-24(31)28(20)30)23(10-12-27(38)36-15-13-32-14-16-36)19-40-29(39)34-25-17-21-5-2-3-6-22(21)18-33-25;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h4-10,19-20,22,26H,11-18,21H2,1-3H3,(H,35,36,42);4-10,17-18,21,25H,11-16,19-20H2,1-3H3,(H,33,34,39);2-8,17-18,23,32H,9-16,19H2,1H3,(H,33,34,39);1-2H3;1H3;;3*1H2/q;;;;-1;+1;;;/t26-;25-;23-;;;;;;/m000....../s1
• InChIKey: ZJLKUZMFQSAJHR-CSQQHAIISA-N
• XLogP: 12.03
• TPSA: 355.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.50
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159286031?

The IUPAC name of CID 159286031 (CID 159286031) is not available.

What is the SMILES notation for CID 159286031?

The canonical SMILES for CID 159286031 is CC(=O)OOC(C)=O.CC(C)N1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)C(=O)CCc2cccc(F)c2Cl)CC1.CC(C)N1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)N(C)Cc2cccc(F)c2Cl)CC1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCNCC1)COC(=O)Nc1cc2ccccc2cn1.S.S.S.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 159286031?

The InChIKey is ZJLKUZMFQSAJHR-CSQQHAIISA-N. The full InChI is InChI=1S/C32H39ClFN5O4.C30H37ClFN5O3.C29H33ClFN5O4.C4H6O4.C2H3BO2.Na.3H2S/c1-22(2)38-15-17-39(18-16-38)30(41)14-12-26(37(3)29(40)13-11-23-9-6-10-27(34)31(23)33)21-43-32(42)36-28-19-24-7-4-5-8-25(24)20-35-28;1-21(2)36-13-15-37(16-14-36)28(38)12-11-25(35(3)19-24-9-6-10-26(32)29(24)31)20-40-30(39)34-27-17-22-7-4-5-8-23(22)18-33-27;1-35(26(37)11-9-20-7-4-8-24(31)28(20)30)23(10-12-27(38)36-15-13-32-14-16-36)19-40-29(39)34-25-17-21-5-2-3-6-22(21)18-33-25;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h4-10,19-20,22,26H,11-18,21H2,1-3H3,(H,35,36,42);4-10,17-18,21,25H,11-16,19-20H2,1-3H3,(H,33,34,39);2-8,17-18,23,32H,9-16,19H2,1H3,(H,33,34,39);1-2H3;1H3;;3*1H2/q;;;;-1;+1;;;/t26-;25-;23-;;;;;;/m000....../s1.

What are the key properties of CID 159286031?

CID 159286031 has a molecular weight of 2065.50 g/mol, XLogP of 12.03, 31 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159286031 is sourced from PubChem (CID 159286031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).