CID 89227949

C34H43BBrN5O6 — CID 89227949

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)cc(Br)c1O
InChIInChI=1S/C34H43BBrN5O6/c35-27-18-22(19-28(36)31(27)43)20-30(32(44)38-13-8-24(9-14-38)40-12-3-5-26(42)21-40)47-34(46)39-15-10-25(11-16-39)41-17-7-23-4-1-2-6-29(23)37-33(41)45/h1-2,4,6,18-19,24-26,30,42-43H,3,5,7-17,20-21H2,(H,37,45)/t26-,30-/m1/s1
InChIKeyLETNIEZRPJPDPU-PDDLMNHVSA-N
MW708.46 g/mol
LogP3.00
Rot. Bonds6

About CID 89227949

CID 89227949 (PubChem CID 89227949) has the molecular formula C34H43BBrN5O6 and a molecular weight of 708.46 g/mol.

Molecular Properties

Compound NameCID 89227949
PubChem CID89227949
Molecular FormulaC34H43BBrN5O6
Molecular Weight708.46 g/mol
Exact Mass707.25
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)cc(Br)c1O
InChIInChI=1S/C34H43BBrN5O6/c35-27-18-22(19-28(36)31(27)43)20-30(32(44)38-13-8-24(9-14-38)40-12-3-5-26(42)21-40)47-34(46)39-15-10-25(11-16-39)41-17-7-23-4-1-2-6-29(23)37-33(41)45/h1-2,4,6,18-19,24-26,30,42-43H,3,5,7-17,20-21H2,(H,37,45)/t26-,30-/m1/s1
InChIKeyLETNIEZRPJPDPU-PDDLMNHVSA-N
XLogP3.00
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.46
LogP ≤ 53.00
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 89227790
CID 89227790
CID 89223916
CID 89223916
[(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(3-hydroxypiperidin-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 143294653
CID 89224022
CID 89224022
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-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 89224015
CID 89224015
CID 89227842
CID 89227842
CID 89227819
CID 89227819
[(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
[(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 89227949?
The IUPAC name of CID 89227949 (CID 89227949) is not available.
What is the SMILES notation for CID 89227949?
The canonical SMILES for CID 89227949 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC[C@@H](O)C3)CC2)cc(Br)c1O.
What is the InChIKey of CID 89227949?
The InChIKey is LETNIEZRPJPDPU-PDDLMNHVSA-N. The full InChI is InChI=1S/C34H43BBrN5O6/c35-27-18-22(19-28(36)31(27)43)20-30(32(44)38-13-8-24(9-14-38)40-12-3-5-26(42)21-40)47-34(46)39-15-10-25(11-16-39)41-17-7-23-4-1-2-6-29(23)37-33(41)45/h1-2,4,6,18-19,24-26,30,42-43H,3,5,7-17,20-21H2,(H,37,45)/t26-,30-/m1/s1.
What are the key properties of CID 89227949?
CID 89227949 has a molecular weight of 708.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227949 is sourced from PubChem (CID 89227949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).