CID 158514709

C132H164BN26O13Si2 — CID 158514709

IUPAC—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cncc(-c2nn[nH]n2)c1.[B]
InChIInChI=1S/C38H51N7O4Si.C30H43NO5Si.2C28H30N6O2.C8H10N6.B/c1-37(2,3)48-36(47)45-31(19-20-32(45)33(28-13-11-10-12-14-28)49-50(8,9)38(4,5)6)22-26-15-17-29(18-16-26)35(46)44(7)25-27-21-30(24-39-23-27)34-40-42-43-41-34;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;2*1-34(18-21-15-25(17-29-16-21)27-30-32-33-31-27)28(36)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(35)22-5-3-2-4-6-22;1-9-3-6-2-7(5-10-4-6)8-11-13-14-12-8;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3,(H,40,41,42,43);9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*2-8,10-11,15-17,20,24,26,35H,9,12-14,18H2,1H3,(H,30,31,32,33);2,4-5,9H,3H2,1H3,(H,11,12,13,14);/t31-,32+,33+;24-,25+,26+;2*20-,24-,26+;;/m0000../s1
InChIKeyZAZYJDPJVNEDHP-ORWGLSEXSA-N
MW2389.92 g/mol
LogP23.12
Rot. Bonds36

About CID 158514709

CID 158514709 (PubChem CID 158514709) has the molecular formula C132H164BN26O13Si2 and a molecular weight of 2389.92 g/mol.

Molecular Properties

Compound NameCID 158514709
PubChem CID158514709
Molecular FormulaC132H164BN26O13Si2
Molecular Weight2389.92 g/mol
Exact Mass2388.26
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cncc(-c2nn[nH]n2)c1.[B]
InChIInChI=1S/C38H51N7O4Si.C30H43NO5Si.2C28H30N6O2.C8H10N6.B/c1-37(2,3)48-36(47)45-31(19-20-32(45)33(28-13-11-10-12-14-28)49-50(8,9)38(4,5)6)22-26-15-17-29(18-16-26)35(46)44(7)25-27-21-30(24-39-23-27)34-40-42-43-41-34;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;2*1-34(18-21-15-25(17-29-16-21)27-30-32-33-31-27)28(36)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(35)22-5-3-2-4-6-22;1-9-3-6-2-7(5-10-4-6)8-11-13-14-12-8;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3,(H,40,41,42,43);9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*2-8,10-11,15-17,20,24,26,35H,9,12-14,18H2,1H3,(H,30,31,32,33);2,4-5,9H,3H2,1H3,(H,11,12,13,14);/t31-,32+,33+;24-,25+,26+;2*20-,24-,26+;;/m0000../s1
InChIKeyZAZYJDPJVNEDHP-ORWGLSEXSA-N
XLogP23.12
TPSA497.66 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002389.92
LogP ≤ 523.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze CID 158514709 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 158514709?
The IUPAC name of CID 158514709 (CID 158514709) is not available.
What is the SMILES notation for CID 158514709?
The canonical SMILES for CID 158514709 is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(-c2nn[nH]n2)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cncc(-c2nn[nH]n2)c1.[B].
What is the InChIKey of CID 158514709?
The InChIKey is ZAZYJDPJVNEDHP-ORWGLSEXSA-N. The full InChI is InChI=1S/C38H51N7O4Si.C30H43NO5Si.2C28H30N6O2.C8H10N6.B/c1-37(2,3)48-36(47)45-31(19-20-32(45)33(28-13-11-10-12-14-28)49-50(8,9)38(4,5)6)22-26-15-17-29(18-16-26)35(46)44(7)25-27-21-30(24-39-23-27)34-40-42-43-41-34;1-29(2,3)35-28(34)31-24(20-21-14-16-23(17-15-21)27(32)33)18-19-25(31)26(22-12-10-9-11-13-22)36-37(7,8)30(4,5)6;2*1-34(18-21-15-25(17-29-16-21)27-30-32-33-31-27)28(36)23-10-7-19(8-11-23)13-20-9-12-24(14-20)26(35)22-5-3-2-4-6-22;1-9-3-6-2-7(5-10-4-6)8-11-13-14-12-8;/h10-18,21,23-24,31-33H,19-20,22,25H2,1-9H3,(H,40,41,42,43);9-17,24-26H,18-20H2,1-8H3,(H,32,33);2*2-8,10-11,15-17,20,24,26,35H,9,12-14,18H2,1H3,(H,30,31,32,33);2,4-5,9H,3H2,1H3,(H,11,12,13,14);/t31-,32+,33+;24-,25+,26+;2*20-,24-,26+;;/m0000../s1.
What are the key properties of CID 158514709?
CID 158514709 has a molecular weight of 2389.92 g/mol, XLogP of 23.12, 36 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158514709 is sourced from PubChem (CID 158514709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).