CID 163611216

C149H197BLiN16O24 — CID 163611216

About CID 163611216

CID 163611216 (PubChem CID 163611216) has the molecular formula C149H197BLiN16O24 and a molecular weight of 2614.06 g/mol.

Molecular Properties

• Compound Name: CID 163611216
• PubChem CID: 163611216
• Molecular Formula: C149H197BLiN16O24
• Molecular Weight: 2614.06 g/mol
• Exact Mass: 2612.49
• IUPAC Name: —
• SMILES: C.C.C.C.C.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C=O)C[C@@H]1CCNC1=O.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/CO)C[C@@H]1CCNC1=O.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC=O)C[C@@H]1CCNC1=O.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCO)C[C@@H]1CCNC1=O.[B].[H-].[Li+]
• InChI: InChI=1S/C36H46N4O6.2C36H44N4O6.C36H42N4O6.5CH4.B.Li.H/c4*1-24(2)20-31(34(43)38-29(15-9-19-41)21-28-17-18-37-33(28)42)39-35(44)32(40-36(45)46-23-25-10-4-3-5-11-25)22-27-14-8-13-26-12-6-7-16-30(26)27;;;;;;;;/h3-8,10-14,16,24,28-29,31-32,41H,9,15,17-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);3-8,10-14,16,19,24,28-29,31-32H,9,15,17-18,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);3-16,24,28-29,31-32,41H,17-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);3-16,19,24,28-29,31-32H,17-18,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);5*1H4;;;/q;;;;;;;;;;+1;-1/b;;2*15-9+;;;;;;;;/t4*28-,29+,31-,32-;;;;;;;;/m0000......../s1
• InChIKey: IBSITTGIENGKNZ-JDWLJRAJSA-N
• XLogP: 15.85
• TPSA: 577.12 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.06
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163611216?

The IUPAC name of CID 163611216 (CID 163611216) is not available.

What is the SMILES notation for CID 163611216?

The canonical SMILES for CID 163611216 is C.C.C.C.C.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C=O)C[C@@H]1CCNC1=O.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/CO)C[C@@H]1CCNC1=O.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC=O)C[C@@H]1CCNC1=O.CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCO)C[C@@H]1CCNC1=O.[B].[H-].[Li+].

What is the InChIKey of CID 163611216?

The InChIKey is IBSITTGIENGKNZ-JDWLJRAJSA-N. The full InChI is InChI=1S/C36H46N4O6.2C36H44N4O6.C36H42N4O6.5CH4.B.Li.H/c4*1-24(2)20-31(34(43)38-29(15-9-19-41)21-28-17-18-37-33(28)42)39-35(44)32(40-36(45)46-23-25-10-4-3-5-11-25)22-27-14-8-13-26-12-6-7-16-30(26)27;;;;;;;;/h3-8,10-14,16,24,28-29,31-32,41H,9,15,17-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);3-8,10-14,16,19,24,28-29,31-32H,9,15,17-18,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);3-16,24,28-29,31-32,41H,17-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);3-16,19,24,28-29,31-32H,17-18,20-23H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45);5*1H4;;;/q;;;;;;;;;;+1;-1/b;;2*15-9+;;;;;;;;/t4*28-,29+,31-,32-;;;;;;;;/m0000......../s1.

What are the key properties of CID 163611216?

CID 163611216 has a molecular weight of 2614.06 g/mol, XLogP of 15.85, 62 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163611216 is sourced from PubChem (CID 163611216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).