CID 89224022

C34H44BN5O6 — CID 89224022

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CC[C@@H](O)C3)CC2)cc(C)c1O
InChIInChI=1S/C34H44BN5O6/c1-22-18-23(19-28(35)31(22)42)20-30(32(43)37-12-7-25(8-13-37)39-16-11-27(41)21-39)46-34(45)38-14-9-26(10-15-38)40-17-6-24-4-2-3-5-29(24)36-33(40)44/h2-5,18-19,25-27,30,41-42H,6-17,20-21H2,1H3,(H,36,44)/t27-,30-/m1/s1
InChIKeyBSHKDMYAGLUOKM-POURPWNDSA-N
MW629.57 g/mol
LogP2.15
Rot. Bonds6

About CID 89224022

CID 89224022 (PubChem CID 89224022) has the molecular formula C34H44BN5O6 and a molecular weight of 629.57 g/mol.

Molecular Properties

Compound NameCID 89224022
PubChem CID89224022
Molecular FormulaC34H44BN5O6
Molecular Weight629.57 g/mol
Exact Mass629.34
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CC[C@@H](O)C3)CC2)cc(C)c1O
InChIInChI=1S/C34H44BN5O6/c1-22-18-23(19-28(35)31(22)42)20-30(32(43)37-12-7-25(8-13-37)39-16-11-27(41)21-39)46-34(45)38-14-9-26(10-15-38)40-17-6-24-4-2-3-5-29(24)36-33(40)44/h2-5,18-19,25-27,30,41-42H,6-17,20-21H2,1H3,(H,36,44)/t27-,30-/m1/s1
InChIKeyBSHKDMYAGLUOKM-POURPWNDSA-N
XLogP2.15
TPSA125.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.57
LogP ≤ 52.15
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 89227949
CID 89227949
CID 89223916
CID 89223916
CID 89223905
CID 89223905
[3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302219
CID 89227819
CID 89227819
CID 89224015
CID 89224015
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158768967
[(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)-1-[4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 162135974
CID 89227790
CID 89227790
[3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[4-(methylsulfamoyl)piperazin-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 67302360
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxo-1-[4-[4-(2-oxo-2-propoxyethoxy)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143429817

Frequently Asked Questions

What is the IUPAC name of CID 89224022?
The IUPAC name of CID 89224022 (CID 89224022) is not available.
What is the SMILES notation for CID 89224022?
The canonical SMILES for CID 89224022 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CC[C@@H](O)C3)CC2)cc(C)c1O.
What is the InChIKey of CID 89224022?
The InChIKey is BSHKDMYAGLUOKM-POURPWNDSA-N. The full InChI is InChI=1S/C34H44BN5O6/c1-22-18-23(19-28(35)31(22)42)20-30(32(43)37-12-7-25(8-13-37)39-16-11-27(41)21-39)46-34(45)38-14-9-26(10-15-38)40-17-6-24-4-2-3-5-29(24)36-33(40)44/h2-5,18-19,25-27,30,41-42H,6-17,20-21H2,1H3,(H,36,44)/t27-,30-/m1/s1.
What are the key properties of CID 89224022?
CID 89224022 has a molecular weight of 629.57 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89224022 is sourced from PubChem (CID 89224022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).