CID 89227842

C36H45BBrN5O7 — CID 89227842

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C36H45BBrN5O7/c37-28-19-23(20-29(38)33(28)46)21-31(34(47)41-14-7-25(8-15-41)24-5-12-40(13-6-24)22-32(44)45)50-36(49)42-16-10-27(11-17-42)43-18-9-26-3-1-2-4-30(26)39-35(43)48/h1-4,19-20,24-25,27,31,46H,5-18,21-22H2,(H,39,48)(H,44,45)/t31-/m1/s1
InChIKeyLSRBTSLLSRSCLH-WJOKGBTCSA-N
MW750.50 g/mol
LogP3.59
Rot. Bonds8

About CID 89227842

CID 89227842 (PubChem CID 89227842) has the molecular formula C36H45BBrN5O7 and a molecular weight of 750.50 g/mol.

Molecular Properties

Compound NameCID 89227842
PubChem CID89227842
Molecular FormulaC36H45BBrN5O7
Molecular Weight750.50 g/mol
Exact Mass749.26
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C36H45BBrN5O7/c37-28-19-23(20-29(38)33(28)46)21-31(34(47)41-14-7-25(8-15-41)24-5-12-40(13-6-24)22-32(44)45)50-36(49)42-16-10-27(11-17-42)43-18-9-26-3-1-2-4-30(26)39-35(43)48/h1-4,19-20,24-25,27,31,46H,5-18,21-22H2,(H,39,48)(H,44,45)/t31-/m1/s1
InChIKeyLSRBTSLLSRSCLH-WJOKGBTCSA-N
XLogP3.59
TPSA142.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.50
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89227793
CID 89227793
CID 89227812
CID 89227812
CID 89227790
CID 89227790
CID 89227949
CID 89227949
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
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
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
2-[4-[1-[(2R)-3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidin-1-yl]acetic acid
CID 70850368
[(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
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
CID 89227819
CID 89227819

Frequently Asked Questions

What is the IUPAC name of CID 89227842?
The IUPAC name of CID 89227842 (CID 89227842) is not available.
What is the SMILES notation for CID 89227842?
The canonical SMILES for CID 89227842 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)O)CC3)CC2)cc(Br)c1O.
What is the InChIKey of CID 89227842?
The InChIKey is LSRBTSLLSRSCLH-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H45BBrN5O7/c37-28-19-23(20-29(38)33(28)46)21-31(34(47)41-14-7-25(8-15-41)24-5-12-40(13-6-24)22-32(44)45)50-36(49)42-16-10-27(11-17-42)43-18-9-26-3-1-2-4-30(26)39-35(43)48/h1-4,19-20,24-25,27,31,46H,5-18,21-22H2,(H,39,48)(H,44,45)/t31-/m1/s1.
What are the key properties of CID 89227842?
CID 89227842 has a molecular weight of 750.50 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227842 is sourced from PubChem (CID 89227842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).