CID 89223925

C40H52BN5O8 — CID 89223925

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)OCC)CC3)CC2)ccc1O
InChIInChI=1S/C40H52BN5O8/c1-2-53-37(49)10-9-36(48)43-18-11-28(12-19-43)29-13-20-44(21-14-29)38(50)35(26-27-7-8-34(47)32(41)25-27)54-40(52)45-22-16-31(17-23-45)46-24-15-30-5-3-4-6-33(30)42-39(46)51/h3-8,25,28-29,31,35,47H,2,9-24,26H2,1H3,(H,42,51)/t35-/m1/s1
InChIKeyHORLROBYJBPYCN-PGUFJCEWSA-N
MW741.70 g/mol
LogP3.61
Rot. Bonds10

About CID 89223925

CID 89223925 (PubChem CID 89223925) has the molecular formula C40H52BN5O8 and a molecular weight of 741.70 g/mol.

Molecular Properties

Compound NameCID 89223925
PubChem CID89223925
Molecular FormulaC40H52BN5O8
Molecular Weight741.70 g/mol
Exact Mass741.39
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)ccc1O
InChIInChI=1S/C40H52BN5O8/c1-2-53-37(49)10-9-36(48)43-18-11-28(12-19-43)29-13-20-44(21-14-29)38(50)35(26-27-7-8-34(47)32(41)25-27)54-40(52)45-22-16-31(17-23-45)46-24-15-30-5-3-4-6-33(30)42-39(46)51/h3-8,25,28-29,31,35,47H,2,9-24,26H2,1H3,(H,42,51)/t35-/m1/s1
InChIKeyHORLROBYJBPYCN-PGUFJCEWSA-N
XLogP3.61
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.70
LogP ≤ 53.61
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 89227847
CID 89227847
CID 89227812
CID 89227812
[(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 89227939
CID 89227939
CID 89223916
CID 89223916
[(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 89223880
CID 89223880
CID 89223861
CID 89223861
CID 89227793
CID 89227793
[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 76617043
[(2R)-1-[4-[1-(2-amino-1-methoxy-2-oxoethyl)piperidin-4-yl]piperidin-1-yl]-3-(3-bromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301267
[(2R)-3-(3,4-dimethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[4-[1-(4-ethoxy-4-oxobutanoyl)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 59258088

Frequently Asked Questions

What is the IUPAC name of CID 89223925?
The IUPAC name of CID 89223925 (CID 89223925) is not available.
What is the SMILES notation for CID 89223925?
The canonical SMILES for CID 89223925 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)OCC)CC3)CC2)ccc1O.
What is the InChIKey of CID 89223925?
The InChIKey is HORLROBYJBPYCN-PGUFJCEWSA-N. The full InChI is InChI=1S/C40H52BN5O8/c1-2-53-37(49)10-9-36(48)43-18-11-28(12-19-43)29-13-20-44(21-14-29)38(50)35(26-27-7-8-34(47)32(41)25-27)54-40(52)45-22-16-31(17-23-45)46-24-15-30-5-3-4-6-33(30)42-39(46)51/h3-8,25,28-29,31,35,47H,2,9-24,26H2,1H3,(H,42,51)/t35-/m1/s1.
What are the key properties of CID 89223925?
CID 89223925 has a molecular weight of 741.70 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223925 is sourced from PubChem (CID 89223925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).