CID 89227819

C33H41B2N5O6 — CID 89227819

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc([B])c1O
InChIInChI=1S/C33H41B2N5O6/c34-26-19-22(20-27(35)30(26)41)21-29(31(42)38-10-6-24(7-11-38)37-15-17-45-18-16-37)46-33(44)39-12-8-25(9-13-39)40-14-5-23-3-1-2-4-28(23)36-32(40)43/h1-4,19-20,24-25,29,41H,5-18,21H2,(H,36,43)/t29-/m1/s1
InChIKeyGNPHXBVMPVBODM-GDLZYMKVSA-N
MW625.34 g/mol
LogP0.91
Rot. Bonds6

About CID 89227819

CID 89227819 (PubChem CID 89227819) has the molecular formula C33H41B2N5O6 and a molecular weight of 625.34 g/mol.

Molecular Properties

Compound NameCID 89227819
PubChem CID89227819
Molecular FormulaC33H41B2N5O6
Molecular Weight625.34 g/mol
Exact Mass625.32
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc([B])c1O
InChIInChI=1S/C33H41B2N5O6/c34-26-19-22(20-27(35)30(26)41)21-29(31(42)38-10-6-24(7-11-38)37-15-17-45-18-16-37)46-33(44)39-12-8-25(9-13-39)40-14-5-23-3-1-2-4-28(23)36-32(40)43/h1-4,19-20,24-25,29,41H,5-18,21H2,(H,36,43)/t29-/m1/s1
InChIKeyGNPHXBVMPVBODM-GDLZYMKVSA-N
XLogP0.91
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89223992
CID 89223992
CID 89224015
CID 89224015
[(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
CID 89227790
CID 89227790
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-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 67302280
CID 89224022
CID 89224022
[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-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
CID 68609341
CID 89227949
CID 89227949
CID 89227793
CID 89227793
CID 89223905
CID 89223905
[(2R)-1-(4-cycloheptylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11992538
[3-(3,5-dichloro-4-methylphenyl)-1-[4-(4-methylpiperazin-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 67301853

Frequently Asked Questions

What is the IUPAC name of CID 89227819?
The IUPAC name of CID 89227819 (CID 89227819) is not available.
What is the SMILES notation for CID 89227819?
The canonical SMILES for CID 89227819 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc([B])c1O.
What is the InChIKey of CID 89227819?
The InChIKey is GNPHXBVMPVBODM-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H41B2N5O6/c34-26-19-22(20-27(35)30(26)41)21-29(31(42)38-10-6-24(7-11-38)37-15-17-45-18-16-37)46-33(44)39-12-8-25(9-13-39)40-14-5-23-3-1-2-4-28(23)36-32(40)43/h1-4,19-20,24-25,29,41H,5-18,21H2,(H,36,43)/t29-/m1/s1.
What are the key properties of CID 89227819?
CID 89227819 has a molecular weight of 625.34 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227819 is sourced from PubChem (CID 89227819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).