CID 158763763

C113H158BClF16N8O26PS4 — CID 158763763

IUPAC—
SMILESCN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)O.C[B]P=O.C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.Cl
InChIInChI=1S/C56H78F8N4O13S2.C56H76F8N4O12S2.CH3BOP.ClH/c1-31(78-47(74)37(65-13)27-51(3,4)5)43(69)66(14)39(29-53(9,10)57)49(76)80-41(25-33-17-21-35(22-18-33)82-55(59,60)61)45(71)68(16)38(28-52(6,7)8)48(75)79-32(2)44(70)67(15)40(30-54(11,12)58)50(77)81-42(46(72)73)26-34-19-23-36(24-20-34)83-56(62,63)64;1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5;1-2-4-3;/h17-24,31-32,37-42,65H,25-30H2,1-16H3,(H,72,73);17-24,31-32,37-42H,25-30H2,1-16H3;1H3;1H/t2*31-,32-,37+,38+,39+,40+,41-,42-;;/m11../s1
InChIKeyQXXTVJYROVYYFR-WSOSMYGZSA-N
MW2554.01 g/mol
LogP20.91
Rot. Bonds41

About CID 158763763

CID 158763763 (PubChem CID 158763763) has the molecular formula C113H158BClF16N8O26PS4 and a molecular weight of 2554.01 g/mol.

Molecular Properties

Compound NameCID 158763763
PubChem CID158763763
Molecular FormulaC113H158BClF16N8O26PS4
Molecular Weight2554.01 g/mol
Exact Mass2551.94
IUPAC Name—
SMILESCN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)O.C[B]P=O.C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.Cl
InChIInChI=1S/C56H78F8N4O13S2.C56H76F8N4O12S2.CH3BOP.ClH/c1-31(78-47(74)37(65-13)27-51(3,4)5)43(69)66(14)39(29-53(9,10)57)49(76)80-41(25-33-17-21-35(22-18-33)82-55(59,60)61)45(71)68(16)38(28-52(6,7)8)48(75)79-32(2)44(70)67(15)40(30-54(11,12)58)50(77)81-42(46(72)73)26-34-19-23-36(24-20-34)83-56(62,63)64;1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5;1-2-4-3;/h17-24,31-32,37-42,65H,25-30H2,1-16H3,(H,72,73);17-24,31-32,37-42H,25-30H2,1-16H3;1H3;1H/t2*31-,32-,37+,38+,39+,40+,41-,42-;;/m11../s1
InChIKeyQXXTVJYROVYYFR-WSOSMYGZSA-N
XLogP20.91
TPSA418.97 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002554.01
LogP ≤ 520.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 158763763 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158763763?
The IUPAC name of CID 158763763 (CID 158763763) is not available.
What is the SMILES notation for CID 158763763?
The canonical SMILES for CID 158763763 is CN[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(SC(F)(F)F)cc1)C(=O)O.C[B]P=O.C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(SC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.Cl.
What is the InChIKey of CID 158763763?
The InChIKey is QXXTVJYROVYYFR-WSOSMYGZSA-N. The full InChI is InChI=1S/C56H78F8N4O13S2.C56H76F8N4O12S2.CH3BOP.ClH/c1-31(78-47(74)37(65-13)27-51(3,4)5)43(69)66(14)39(29-53(9,10)57)49(76)80-41(25-33-17-21-35(22-18-33)82-55(59,60)61)45(71)68(16)38(28-52(6,7)8)48(75)79-32(2)44(70)67(15)40(30-54(11,12)58)50(77)81-42(46(72)73)26-34-19-23-36(24-20-34)83-56(62,63)64;1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5;1-2-4-3;/h17-24,31-32,37-42,65H,25-30H2,1-16H3,(H,72,73);17-24,31-32,37-42H,25-30H2,1-16H3;1H3;1H/t2*31-,32-,37+,38+,39+,40+,41-,42-;;/m11../s1.
What are the key properties of CID 158763763?
CID 158763763 has a molecular weight of 2554.01 g/mol, XLogP of 20.91, 41 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158763763 is sourced from PubChem (CID 158763763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).