CID 160796582

C102H130BCl3F3N15NaO20S3 — CID 160796582

About CID 160796582

CID 160796582 (PubChem CID 160796582) has the molecular formula C102H130BCl3F3N15NaO20S3 and a molecular weight of 2179.60 g/mol.

Molecular Properties

• Compound Name: CID 160796582
• PubChem CID: 160796582
• Molecular Formula: C102H130BCl3F3N15NaO20S3
• Molecular Weight: 2179.60 g/mol
• Exact Mass: 2176.78
• 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)C(=O)c2cccc(F)c2Cl)CC1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc2ccccc2cn1.S.S.S.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C34H41ClFN5O6.C32H39ClFN5O4.C30H35ClFN5O4.C4H6O4.C2H3BO2.Na.3H2S/c1-34(2,3)47-33(45)41-18-16-40(17-19-41)30(43)15-13-26(39(4)29(42)14-12-23-10-7-11-27(36)31(23)35)22-46-32(44)38-28-20-24-8-5-6-9-25(24)21-37-28;1-22(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;1-20(2)36-13-15-37(16-14-36)27(38)12-11-23(35(3)29(39)24-9-6-10-25(32)28(24)31)19-41-30(40)34-26-17-21-7-4-5-8-22(21)18-33-26;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h5-11,20-21,26H,12-19,22H2,1-4H3,(H,37,38,44);4-10,19-20,22,26H,11-18,21H2,1-3H3,(H,35,36,42);4-10,17-18,20,23H,11-16,19H2,1-3H3,(H,33,34,40);1-2H3;1H3;;3*1H2/q;;;;-1;+1;;;/t2*26-;23-;;;;;;/m000....../s1
• InChIKey: CEQXGNMTTDSOOU-YJTJHGRMSA-N
• XLogP: 13.32
• TPSA: 390.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2179.60
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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 160796582?

The IUPAC name of CID 160796582 (CID 160796582) is not available.

What is the SMILES notation for CID 160796582?

The canonical SMILES for CID 160796582 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)C(=O)c2cccc(F)c2Cl)CC1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc2ccccc2cn1.S.S.S.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 160796582?

The InChIKey is CEQXGNMTTDSOOU-YJTJHGRMSA-N. The full InChI is InChI=1S/C34H41ClFN5O6.C32H39ClFN5O4.C30H35ClFN5O4.C4H6O4.C2H3BO2.Na.3H2S/c1-34(2,3)47-33(45)41-18-16-40(17-19-41)30(43)15-13-26(39(4)29(42)14-12-23-10-7-11-27(36)31(23)35)22-46-32(44)38-28-20-24-8-5-6-9-25(24)21-37-28;1-22(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;1-20(2)36-13-15-37(16-14-36)27(38)12-11-23(35(3)29(39)24-9-6-10-25(32)28(24)31)19-41-30(40)34-26-17-21-7-4-5-8-22(21)18-33-26;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h5-11,20-21,26H,12-19,22H2,1-4H3,(H,37,38,44);4-10,19-20,22,26H,11-18,21H2,1-3H3,(H,35,36,42);4-10,17-18,20,23H,11-16,19H2,1-3H3,(H,33,34,40);1-2H3;1H3;;3*1H2/q;;;;-1;+1;;;/t2*26-;23-;;;;;;/m000....../s1.

What are the key properties of CID 160796582?

CID 160796582 has a molecular weight of 2179.60 g/mol, XLogP of 13.32, 30 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160796582 is sourced from PubChem (CID 160796582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).