CID 89227847

C38H48BN5O8 — CID 89227847

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)O)CC3)CC2)ccc1O
InChIInChI=1S/C38H48BN5O8/c39-30-23-25(5-6-32(30)45)24-33(36(49)42-18-11-27(12-19-42)26-9-16-41(17-10-26)34(46)7-8-35(47)48)52-38(51)43-20-14-29(15-21-43)44-22-13-28-3-1-2-4-31(28)40-37(44)50/h1-6,23,26-27,29,33,45H,7-22,24H2,(H,40,50)(H,47,48)/t33-/m1/s1
InChIKeyRYSKIUPLSPIBSF-MGBGTMOVSA-N
MW713.64 g/mol
LogP3.13
Rot. Bonds9

About CID 89227847

CID 89227847 (PubChem CID 89227847) has the molecular formula C38H48BN5O8 and a molecular weight of 713.64 g/mol.

Molecular Properties

Compound NameCID 89227847
PubChem CID89227847
Molecular FormulaC38H48BN5O8
Molecular Weight713.64 g/mol
Exact Mass713.36
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)O)CC3)CC2)ccc1O
InChIInChI=1S/C38H48BN5O8/c39-30-23-25(5-6-32(30)45)24-33(36(49)42-18-11-27(12-19-42)26-9-16-41(17-10-26)34(46)7-8-35(47)48)52-38(51)43-20-14-29(15-21-43)44-22-13-28-3-1-2-4-31(28)40-37(44)50/h1-6,23,26-27,29,33,45H,7-22,24H2,(H,40,50)(H,47,48)/t33-/m1/s1
InChIKeyRYSKIUPLSPIBSF-MGBGTMOVSA-N
XLogP3.13
TPSA160.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.64
LogP ≤ 53.13
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 89223925
CID 89223925
CID 89227939
CID 89227939
CID 89223916
CID 89223916
CID 89227812
CID 89227812
CID 89223880
CID 89223880
CID 89223861
CID 89223861
CID 89227793
CID 89227793
[(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 89227842
CID 89227842
CID 89227819
CID 89227819
CID 89224015
CID 89224015
[(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

Frequently Asked Questions

What is the IUPAC name of CID 89227847?
The IUPAC name of CID 89227847 (CID 89227847) is not available.
What is the SMILES notation for CID 89227847?
The canonical SMILES for CID 89227847 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C(=O)CCC(=O)O)CC3)CC2)ccc1O.
What is the InChIKey of CID 89227847?
The InChIKey is RYSKIUPLSPIBSF-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H48BN5O8/c39-30-23-25(5-6-32(30)45)24-33(36(49)42-18-11-27(12-19-42)26-9-16-41(17-10-26)34(46)7-8-35(47)48)52-38(51)43-20-14-29(15-21-43)44-22-13-28-3-1-2-4-31(28)40-37(44)50/h1-6,23,26-27,29,33,45H,7-22,24H2,(H,40,50)(H,47,48)/t33-/m1/s1.
What are the key properties of CID 89227847?
CID 89227847 has a molecular weight of 713.64 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89227847 is sourced from PubChem (CID 89227847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).