CID 161174676

C95H135BF2N6O22P — CID 161174676

About CID 161174676

CID 161174676 (PubChem CID 161174676) has the molecular formula C95H135BF2N6O22P and a molecular weight of 1794.94 g/mol.

Molecular Properties

• Compound Name: CID 161174676
• PubChem CID: 161174676
• Molecular Formula: C95H135BF2N6O22P
• Molecular Weight: 1794.94 g/mol
• Exact Mass: 1793.96
• IUPAC Name: —
• SMILES: C.CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(N2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O.CN[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.C[B]P=O.[2H]C.[2H]C#CC#CC#CC#C
• InChI: InChI=1S/C42H60FN3O10.C25H37FN2O7.C17H25NO4.C8H2.CH3BOP.2CH4/c1-28(2)24-33(38(49)54-29(3)37(48)53-27-31-14-12-11-13-15-31)44(9)36(47)35(25-30-16-18-32(19-17-30)46-20-22-52-23-21-46)55-39(50)34(26-42(7,8)43)45(10)40(51)56-41(4,5)6;1-24(2,3)35-23(32)27(6)19(16-25(4,5)26)22(31)34-20(21(29)30)15-17-7-9-18(10-8-17)28-11-13-33-14-12-28;1-12(2)10-15(18-4)17(20)22-13(3)16(19)21-11-14-8-6-5-7-9-14;1-3-5-7-8-6-4-2;1-2-4-3;;/h11-19,28-29,33-35H,20-27H2,1-10H3;7-10,19-20H,11-16H2,1-6H3,(H,29,30);5-9,12-13,15,18H,10-11H2,1-4H3;1-2H;1H3;2*1H4/t29-,33+,34+,35-;19-,20+;13-,15+;;;;/m101..../s1/i;;;1D;;1D
• InChIKey: FOEDKIOUYXDRKR-BHVDKDASSA-N
• XLogP: 14.11
• TPSA: 328.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.94
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161174676?

The IUPAC name of CID 161174676 (CID 161174676) is not available.

What is the SMILES notation for CID 161174676?

The canonical SMILES for CID 161174676 is C.CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(N2CCOCC2)cc1)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(N2CCOCC2)cc1)C(=O)O.CN[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)OCc1ccccc1.C[B]P=O.[2H]C.[2H]C#CC#CC#CC#C.

What is the InChIKey of CID 161174676?

The InChIKey is FOEDKIOUYXDRKR-BHVDKDASSA-N. The full InChI is InChI=1S/C42H60FN3O10.C25H37FN2O7.C17H25NO4.C8H2.CH3BOP.2CH4/c1-28(2)24-33(38(49)54-29(3)37(48)53-27-31-14-12-11-13-15-31)44(9)36(47)35(25-30-16-18-32(19-17-30)46-20-22-52-23-21-46)55-39(50)34(26-42(7,8)43)45(10)40(51)56-41(4,5)6;1-24(2,3)35-23(32)27(6)19(16-25(4,5)26)22(31)34-20(21(29)30)15-17-7-9-18(10-8-17)28-11-13-33-14-12-28;1-12(2)10-15(18-4)17(20)22-13(3)16(19)21-11-14-8-6-5-7-9-14;1-3-5-7-8-6-4-2;1-2-4-3;;/h11-19,28-29,33-35H,20-27H2,1-10H3;7-10,19-20H,11-16H2,1-6H3,(H,29,30);5-9,12-13,15,18H,10-11H2,1-4H3;1-2H;1H3;2*1H4/t29-,33+,34+,35-;19-,20+;13-,15+;;;;/m101..../s1/i;;;1D;;1D;.

What are the key properties of CID 161174676?

CID 161174676 has a molecular weight of 1794.94 g/mol, XLogP of 14.11, 35 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161174676 is sourced from PubChem (CID 161174676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).