CID 89227793

C36H43BBrN5O8 — CID 89227793

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)C(=O)O)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C36H43BBrN5O8/c37-27-19-22(20-28(38)31(27)44)21-30(32(45)40-12-5-23(6-13-40)24-7-14-41(15-8-24)33(46)34(47)48)51-36(50)42-16-10-26(11-17-42)43-18-9-25-3-1-2-4-29(25)39-35(43)49/h1-4,19-20,23-24,26,30,44H,5-18,21H2,(H,39,49)(H,47,48)/t30-/m1/s1
InChIKeyFWDKABTWTRBXDM-SSEXGKCCSA-N
MW764.48 g/mol
LogP3.11
Rot. Bonds6

About CID 89227793

CID 89227793 (PubChem CID 89227793) has the molecular formula C36H43BBrN5O8 and a molecular weight of 764.48 g/mol.

Molecular Properties

Compound NameCID 89227793
PubChem CID89227793
Molecular FormulaC36H43BBrN5O8
Molecular Weight764.48 g/mol
Exact Mass763.24
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)C(=O)O)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C36H43BBrN5O8/c37-27-19-22(20-28(38)31(27)44)21-30(32(45)40-12-5-23(6-13-40)24-7-14-41(15-8-24)33(46)34(47)48)51-36(50)42-16-10-26(11-17-42)43-18-9-25-3-1-2-4-29(25)39-35(43)49/h1-4,19-20,23-24,26,30,44H,5-18,21H2,(H,39,49)(H,47,48)/t30-/m1/s1
InChIKeyFWDKABTWTRBXDM-SSEXGKCCSA-N
XLogP3.11
TPSA160.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89227842
CID 89227842
CID 89227812
CID 89227812
CID 89227790
CID 89227790
2-[3-[1-[(2R)-3-(3-bromo-4-hydroxy-5-methylphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 143294729
CID 89227949
CID 89227949
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848923
[(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
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
CID 89227819
CID 89227819
CID 89224015
CID 89224015
3-[4-[1-[(2R)-3-(3-bromo-5-ethenyl-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]propanoic acid
CID 89223911
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-hydroxy-4-methylpiperidin-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 11848868

Frequently Asked Questions

What is the IUPAC name of CID 89227793?
The IUPAC name of CID 89227793 (CID 89227793) is not available.
What is the SMILES notation for CID 89227793?
The canonical SMILES for CID 89227793 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)C(=O)O)CC3)CC2)cc(Br)c1O.
What is the InChIKey of CID 89227793?
The InChIKey is FWDKABTWTRBXDM-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H43BBrN5O8/c37-27-19-22(20-28(38)31(27)44)21-30(32(45)40-12-5-23(6-13-40)24-7-14-41(15-8-24)33(46)34(47)48)51-36(50)42-16-10-26(11-17-42)43-18-9-25-3-1-2-4-29(25)39-35(43)49/h1-4,19-20,23-24,26,30,44H,5-18,21H2,(H,39,49)(H,47,48)/t30-/m1/s1.
What are the key properties of CID 89227793?
CID 89227793 has a molecular weight of 764.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227793 is sourced from PubChem (CID 89227793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).