CID 161103044

C76H109BN14O12 — CID 161103044

About CID 161103044

CID 161103044 (PubChem CID 161103044) has the molecular formula C76H109BN14O12 and a molecular weight of 1429.65 g/mol.

Molecular Properties

• Compound Name: CID 161103044
• PubChem CID: 161103044
• Molecular Formula: C76H109BN14O12
• Molecular Weight: 1429.65 g/mol
• Exact Mass: 1428.89
• IUPAC Name: —
• SMILES: [2H]C([2H])(N)CCC[C@]([2H])(NC(=O)[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)Cc1c(C)cc(O)cc1C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O.[2H]C([2H])(N)CCC[C@]([2H])(NC(=O)[C@@H](CC(=O)[C@H](N)CCCN=C(N)N)Cc1c(C)cc(O)cc1C)C(=O)CC(Cc1ccccc1)C(N)=O.[3H][B]
• InChI: InChI=1S/C42H57N7O7.C34H51N7O5.BH/c1-27-20-33(50)21-28(2)34(27)23-32(25-38(52)36(17-11-19-47-41(45)46)49-42(55)56-26-30-14-7-4-8-15-30)40(54)48-35(16-9-10-18-43)37(51)24-31(39(44)53)22-29-12-5-3-6-13-29;1-21-15-26(42)16-22(2)27(21)18-25(20-30(43)28(36)11-8-14-40-34(38)39)33(46)41-29(12-6-7-13-35)31(44)19-24(32(37)45)17-23-9-4-3-5-10-23;/h3-8,12-15,20-21,31-32,35-36,50H,9-11,16-19,22-26,43H2,1-2H3,(H2,44,53)(H,48,54)(H,49,55)(H4,45,46,47);3-5,9-10,15-16,24-25,28-29,42H,6-8,11-14,17-20,35-36H2,1-2H3,(H2,37,45)(H,41,46)(H4,38,39,40);1H/t31-,32-,35+,36-;24?,25-,28-,29+;/m11./s1/i18D2,35D;13D2,29D;1T
• InChIKey: POMXNWGEBWVKKL-FOQDAWGMSA-N
• XLogP: 4.17
• TPSA: 498.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161103044?

The IUPAC name of CID 161103044 (CID 161103044) is not available.

What is the SMILES notation for CID 161103044?

The canonical SMILES for CID 161103044 is [2H]C([2H])(N)CCC[C@]([2H])(NC(=O)[C@@H](CC(=O)[C@@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)Cc1c(C)cc(O)cc1C)C(=O)C[C@@H](Cc1ccccc1)C(N)=O.[2H]C([2H])(N)CCC[C@]([2H])(NC(=O)[C@@H](CC(=O)[C@H](N)CCCN=C(N)N)Cc1c(C)cc(O)cc1C)C(=O)CC(Cc1ccccc1)C(N)=O.[3H][B].

What is the InChIKey of CID 161103044?

The InChIKey is POMXNWGEBWVKKL-FOQDAWGMSA-N. The full InChI is InChI=1S/C42H57N7O7.C34H51N7O5.BH/c1-27-20-33(50)21-28(2)34(27)23-32(25-38(52)36(17-11-19-47-41(45)46)49-42(55)56-26-30-14-7-4-8-15-30)40(54)48-35(16-9-10-18-43)37(51)24-31(39(44)53)22-29-12-5-3-6-13-29;1-21-15-26(42)16-22(2)27(21)18-25(20-30(43)28(36)11-8-14-40-34(38)39)33(46)41-29(12-6-7-13-35)31(44)19-24(32(37)45)17-23-9-4-3-5-10-23;/h3-8,12-15,20-21,31-32,35-36,50H,9-11,16-19,22-26,43H2,1-2H3,(H2,44,53)(H,48,54)(H,49,55)(H4,45,46,47);3-5,9-10,15-16,24-25,28-29,42H,6-8,11-14,17-20,35-36H2,1-2H3,(H2,37,45)(H,41,46)(H4,38,39,40);1H/t31-,32-,35+,36-;24?,25-,28-,29+;/m11./s1/i18D2,35D;13D2,29D;1T.

What are the key properties of CID 161103044?

CID 161103044 has a molecular weight of 1429.65 g/mol, XLogP of 4.17, 45 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161103044 is sourced from PubChem (CID 161103044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).