CID 89223905

C36H48BN7O7 — CID 89223905

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)NO)CC3)CC2)cc(C)c1O
InChIInChI=1S/C36H48BN7O7/c1-24-20-25(21-29(37)33(24)46)22-31(34(47)42-18-16-41(17-19-42)27-7-11-40(12-8-27)23-32(45)39-50)51-36(49)43-13-9-28(10-14-43)44-15-6-26-4-2-3-5-30(26)38-35(44)48/h2-5,20-21,27-28,31,46,50H,6-19,22-23H2,1H3,(H,38,48)(H,39,45)/t31-/m1/s1
InChIKeyFGFMLEJKKANLHK-WJOKGBTCSA-N
MW701.63 g/mol
LogP1.21
Rot. Bonds8

About CID 89223905

CID 89223905 (PubChem CID 89223905) has the molecular formula C36H48BN7O7 and a molecular weight of 701.63 g/mol.

Molecular Properties

Compound NameCID 89223905
PubChem CID89223905
Molecular FormulaC36H48BN7O7
Molecular Weight701.63 g/mol
Exact Mass701.37
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)NO)CC3)CC2)cc(C)c1O
InChIInChI=1S/C36H48BN7O7/c1-24-20-25(21-29(37)33(24)46)22-31(34(47)42-18-16-41(17-19-42)27-7-11-40(12-8-27)23-32(45)39-50)51-36(49)43-13-9-28(10-14-43)44-15-6-26-4-2-3-5-30(26)38-35(44)48/h2-5,20-21,27-28,31,46,50H,6-19,22-23H2,1H3,(H,38,48)(H,39,45)/t31-/m1/s1
InChIKeyFGFMLEJKKANLHK-WJOKGBTCSA-N
XLogP1.21
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.63
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butane;[(2R)-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143429830
CID 89224022
CID 89224022
CID 89224015
CID 89224015
[(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158574893
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 160616031
[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302360
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[4-[2-(methoxyamino)-2-oxoethyl]piperazin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11849036
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 71048827
CID 89227819
CID 89227819
[1-[4-[1-(4-ethoxy-4-oxobutyl)piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67273884
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158768967
[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-1-[4-[1-(3-ethoxy-3-oxopropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294725

Frequently Asked Questions

What is the IUPAC name of CID 89223905?
The IUPAC name of CID 89223905 (CID 89223905) is not available.
What is the SMILES notation for CID 89223905?
The canonical SMILES for CID 89223905 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)NO)CC3)CC2)cc(C)c1O.
What is the InChIKey of CID 89223905?
The InChIKey is FGFMLEJKKANLHK-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H48BN7O7/c1-24-20-25(21-29(37)33(24)46)22-31(34(47)42-18-16-41(17-19-42)27-7-11-40(12-8-27)23-32(45)39-50)51-36(49)43-13-9-28(10-14-43)44-15-6-26-4-2-3-5-30(26)38-35(44)48/h2-5,20-21,27-28,31,46,50H,6-19,22-23H2,1H3,(H,38,48)(H,39,45)/t31-/m1/s1.
What are the key properties of CID 89223905?
CID 89223905 has a molecular weight of 701.63 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223905 is sourced from PubChem (CID 89223905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).