CID 89227790

C33H41BBrN5O7S — CID 89227790

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C33H41BBrN5O7S/c34-26-19-22(20-27(35)30(26)41)21-29(31(42)38-10-6-24(7-11-38)37-15-17-48(45,46)18-16-37)47-33(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
InChIKeyWZLWNHDZBLMXTQ-GDLZYMKVSA-N
MW742.50 g/mol
LogP2.27
Rot. Bonds6

About CID 89227790

CID 89227790 (PubChem CID 89227790) has the molecular formula C33H41BBrN5O7S and a molecular weight of 742.50 g/mol.

Molecular Properties

Compound NameCID 89227790
PubChem CID89227790
Molecular FormulaC33H41BBrN5O7S
Molecular Weight742.50 g/mol
Exact Mass741.20
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C33H41BBrN5O7S/c34-26-19-22(20-27(35)30(26)41)21-29(31(42)38-10-6-24(7-11-38)37-15-17-48(45,46)18-16-37)47-33(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
InChIKeyWZLWNHDZBLMXTQ-GDLZYMKVSA-N
XLogP2.27
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 89227949
CID 89227949
CID 89227793
CID 89227793
[(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
CID 89227842
CID 89227842
[(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
[(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 89227812
CID 89227812
3-[4-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]piperidin-1-yl]propanoic acid
CID 11848297
[3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylsulfonylpiperidin-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 67312066

Frequently Asked Questions

What is the IUPAC name of CID 89227790?
The IUPAC name of CID 89227790 (CID 89227790) is not available.
What is the SMILES notation for CID 89227790?
The canonical SMILES for CID 89227790 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCS(=O)(=O)CC3)CC2)cc(Br)c1O.
What is the InChIKey of CID 89227790?
The InChIKey is WZLWNHDZBLMXTQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H41BBrN5O7S/c34-26-19-22(20-27(35)30(26)41)21-29(31(42)38-10-6-24(7-11-38)37-15-17-48(45,46)18-16-37)47-33(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 89227790?
CID 89227790 has a molecular weight of 742.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227790 is sourced from PubChem (CID 89227790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).