CID 89227939

C33H44BN7O7S — CID 89227939

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(S(N)(=O)=O)CC3)CC2)ccc1O
InChIInChI=1S/C33H44BN7O7S/c34-27-21-23(5-6-29(27)42)22-30(31(43)38-12-8-25(9-13-38)37-17-19-40(20-18-37)49(35,46)47)48-33(45)39-14-10-26(11-15-39)41-16-7-24-3-1-2-4-28(24)36-32(41)44/h1-6,21,25-26,30,42H,7-20,22H2,(H,36,44)(H2,35,46,47)/t30-/m1/s1
InChIKeyZPAWYJXFXLUJID-SSEXGKCCSA-N
MW693.64 g/mol
LogP0.60
Rot. Bonds7

About CID 89227939

CID 89227939 (PubChem CID 89227939) has the molecular formula C33H44BN7O7S and a molecular weight of 693.64 g/mol.

Molecular Properties

Compound NameCID 89227939
PubChem CID89227939
Molecular FormulaC33H44BN7O7S
Molecular Weight693.64 g/mol
Exact Mass693.31
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(S(N)(=O)=O)CC3)CC2)ccc1O
InChIInChI=1S/C33H44BN7O7S/c34-27-21-23(5-6-29(27)42)22-30(31(43)38-12-8-25(9-13-38)37-17-19-40(20-18-37)49(35,46)47)48-33(45)39-14-10-26(11-15-39)41-16-7-24-3-1-2-4-28(24)36-32(41)44/h1-6,21,25-26,30,42H,7-20,22H2,(H,36,44)(H2,35,46,47)/t30-/m1/s1
InChIKeyZPAWYJXFXLUJID-SSEXGKCCSA-N
XLogP0.60
TPSA169.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.64
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 89223861
CID 89223861
CID 89223916
CID 89223916
CID 89227847
CID 89227847
CID 89223925
CID 89223925
CID 89224015
CID 89224015
CID 89223880
CID 89223880
CID 89227819
CID 89227819
[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1-[4-(1-sulfamoylpiperidin-4-yl)piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 59258382
[3-(4-hydroxy-3-methylphenyl)-1-[4-(oxan-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 68675257
[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
[(2R)-3-(4-hydroxy-3-methylphenyl)-1-[4-(1-methylsulfonylpiperidin-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 163732722
[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

Frequently Asked Questions

What is the IUPAC name of CID 89227939?
The IUPAC name of CID 89227939 (CID 89227939) is not available.
What is the SMILES notation for CID 89227939?
The canonical SMILES for CID 89227939 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCN(S(N)(=O)=O)CC3)CC2)ccc1O.
What is the InChIKey of CID 89227939?
The InChIKey is ZPAWYJXFXLUJID-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H44BN7O7S/c34-27-21-23(5-6-29(27)42)22-30(31(43)38-12-8-25(9-13-38)37-17-19-40(20-18-37)49(35,46)47)48-33(45)39-14-10-26(11-15-39)41-16-7-24-3-1-2-4-28(24)36-32(41)44/h1-6,21,25-26,30,42H,7-20,22H2,(H,36,44)(H2,35,46,47)/t30-/m1/s1.
What are the key properties of CID 89227939?
CID 89227939 has a molecular weight of 693.64 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227939 is sourced from PubChem (CID 89227939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).