CID 89227812

C40H51BBrN5O8 — CID 89227812

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)OCC)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C40H51BBrN5O8/c1-2-54-36(49)8-7-35(48)44-16-9-27(10-17-44)28-11-18-45(19-12-28)38(51)34(25-26-23-31(41)37(50)32(42)24-26)55-40(53)46-20-14-30(15-21-46)47-22-13-29-5-3-4-6-33(29)43-39(47)52/h3-6,23-24,27-28,30,34,50H,2,7-22,25H2,1H3,(H,43,52)/t34-/m1/s1
InChIKeyTWTIMFMIMXJVNE-UUWRZZSWSA-N
MW820.59 g/mol
LogP4.37
Rot. Bonds10

About CID 89227812

CID 89227812 (PubChem CID 89227812) has the molecular formula C40H51BBrN5O8 and a molecular weight of 820.59 g/mol.

Molecular Properties

Compound NameCID 89227812
PubChem CID89227812
Molecular FormulaC40H51BBrN5O8
Molecular Weight820.59 g/mol
Exact Mass819.30
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)OCC)CC3)CC2)cc(Br)c1O
InChIInChI=1S/C40H51BBrN5O8/c1-2-54-36(49)8-7-35(48)44-16-9-27(10-17-44)28-11-18-45(19-12-28)38(51)34(25-26-23-31(41)37(50)32(42)24-26)55-40(53)46-20-14-30(15-21-46)47-22-13-29-5-3-4-6-33(29)43-39(47)52/h3-6,23-24,27-28,30,34,50H,2,7-22,25H2,1H3,(H,43,52)/t34-/m1/s1
InChIKeyTWTIMFMIMXJVNE-UUWRZZSWSA-N
XLogP4.37
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.59
LogP ≤ 54.37
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 89223925
CID 89223925
CID 89227793
CID 89227793
CID 89227842
CID 89227842
CID 89227790
CID 89227790
[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-[2-[(4S)-1-(4-ethoxy-4-oxobutanoyl)azepan-4-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294686
CID 89227949
CID 89227949
CID 89227847
CID 89227847
[(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
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
[(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)-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
[(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 89227812?
The IUPAC name of CID 89227812 (CID 89227812) is not available.
What is the SMILES notation for CID 89227812?
The canonical SMILES for CID 89227812 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)OCC)CC3)CC2)cc(Br)c1O.
What is the InChIKey of CID 89227812?
The InChIKey is TWTIMFMIMXJVNE-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H51BBrN5O8/c1-2-54-36(49)8-7-35(48)44-16-9-27(10-17-44)28-11-18-45(19-12-28)38(51)34(25-26-23-31(41)37(50)32(42)24-26)55-40(53)46-20-14-30(15-21-46)47-22-13-29-5-3-4-6-33(29)43-39(47)52/h3-6,23-24,27-28,30,34,50H,2,7-22,25H2,1H3,(H,43,52)/t34-/m1/s1.
What are the key properties of CID 89227812?
CID 89227812 has a molecular weight of 820.59 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227812 is sourced from PubChem (CID 89227812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).