CID 89223861

C35H48BN7O7S — CID 89223861

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(S(=O)(=O)N(C)C)CC3)CC2)ccc1O
InChIInChI=1S/C35H48BN7O7S/c1-38(2)51(48,49)42-16-12-27(13-17-42)39-19-21-40(22-20-39)33(45)32(24-25-7-8-31(44)29(36)23-25)50-35(47)41-14-10-28(11-15-41)43-18-9-26-5-3-4-6-30(26)37-34(43)46/h3-8,23,27-28,32,44H,9-22,24H2,1-2H3,(H,37,46)/t32-/m1/s1
InChIKeyCNKHDAGCJYMGLQ-JGCGQSQUSA-N
MW721.69 g/mol
LogP1.20
Rot. Bonds8

About CID 89223861

CID 89223861 (PubChem CID 89223861) has the molecular formula C35H48BN7O7S and a molecular weight of 721.69 g/mol.

Molecular Properties

Compound NameCID 89223861
PubChem CID89223861
Molecular FormulaC35H48BN7O7S
Molecular Weight721.69 g/mol
Exact Mass721.34
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(S(=O)(=O)N(C)C)CC3)CC2)ccc1O
InChIInChI=1S/C35H48BN7O7S/c1-38(2)51(48,49)42-16-12-27(13-17-42)39-19-21-40(22-20-39)33(45)32(24-25-7-8-31(44)29(36)23-25)50-35(47)41-14-10-28(11-15-41)43-18-9-26-5-3-4-6-30(26)37-34(43)46/h3-8,23,27-28,32,44H,9-22,24H2,1-2H3,(H,37,46)/t32-/m1/s1
InChIKeyCNKHDAGCJYMGLQ-JGCGQSQUSA-N
XLogP1.20
TPSA146.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.69
LogP ≤ 51.20
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 89227939
CID 89227939
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-[1-(dimethylsulfamoyl)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 11848295
[(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 89223916
CID 89223916
[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
CID 89224015
CID 89224015
CID 89223880
CID 89223880
CID 89227847
CID 89227847
CID 89223925
CID 89223925
[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
[(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
CID 89227819
CID 89227819

Frequently Asked Questions

What is the IUPAC name of CID 89223861?
The IUPAC name of CID 89223861 (CID 89223861) is not available.
What is the SMILES notation for CID 89223861?
The canonical SMILES for CID 89223861 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(S(=O)(=O)N(C)C)CC3)CC2)ccc1O.
What is the InChIKey of CID 89223861?
The InChIKey is CNKHDAGCJYMGLQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H48BN7O7S/c1-38(2)51(48,49)42-16-12-27(13-17-42)39-19-21-40(22-20-39)33(45)32(24-25-7-8-31(44)29(36)23-25)50-35(47)41-14-10-28(11-15-41)43-18-9-26-5-3-4-6-30(26)37-34(43)46/h3-8,23,27-28,32,44H,9-22,24H2,1-2H3,(H,37,46)/t32-/m1/s1.
What are the key properties of CID 89223861?
CID 89223861 has a molecular weight of 721.69 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223861 is sourced from PubChem (CID 89223861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).