CID 59904123

C30H46BNO4Si2 — CID 59904123

IUPAC—
SMILES[B]C(=O)NC(Cc1ccccc1)[C@@H](Cc1ccccc1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46BNO4Si2/c1-29(2,3)37(7,8)35-26(25(32-28(31)34)20-22-16-12-11-13-17-22)21-23-18-14-15-19-24(23)27(33)36-38(9,10)30(4,5)6/h11-19,25-26H,20-21H2,1-10H3,(H,32,34)/t25?,26-/m1/s1
InChIKeyAXSUTKYNMSVEFS-FXDYGKIASA-N
MW551.69 g/mol
LogP7.27
Rot. Bonds10

About CID 59904123

CID 59904123 (PubChem CID 59904123) has the molecular formula C30H46BNO4Si2 and a molecular weight of 551.69 g/mol.

Molecular Properties

Compound NameCID 59904123
PubChem CID59904123
Molecular FormulaC30H46BNO4Si2
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name—
SMILES[B]C(=O)NC(Cc1ccccc1)[C@@H](Cc1ccccc1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46BNO4Si2/c1-29(2,3)37(7,8)35-26(25(32-28(31)34)20-22-16-12-11-13-17-22)21-23-18-14-15-19-24(23)27(33)36-38(9,10)30(4,5)6/h11-19,25-26H,20-21H2,1-10H3,(H,32,34)/t25?,26-/m1/s1
InChIKeyAXSUTKYNMSVEFS-FXDYGKIASA-N
XLogP7.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis[tert-butyl(dimethyl)silyl] benzene-1,2-dicarboxylate
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tert-butyl-dimethyl-[(2R)-1-phenylpropan-2-yl]oxysilane
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(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
CID 59032183
CID 59032183
[tert-butyl(dimethyl)silyl] 2-sulfanylbenzoate
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ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate
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4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
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[tert-butyl(dimethyl)silyl] 2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of CID 59904123?
The IUPAC name of CID 59904123 (CID 59904123) is not available.
What is the SMILES notation for CID 59904123?
The canonical SMILES for CID 59904123 is [B]C(=O)NC(Cc1ccccc1)[C@@H](Cc1ccccc1C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 59904123?
The InChIKey is AXSUTKYNMSVEFS-FXDYGKIASA-N. The full InChI is InChI=1S/C30H46BNO4Si2/c1-29(2,3)37(7,8)35-26(25(32-28(31)34)20-22-16-12-11-13-17-22)21-23-18-14-15-19-24(23)27(33)36-38(9,10)30(4,5)6/h11-19,25-26H,20-21H2,1-10H3,(H,32,34)/t25?,26-/m1/s1.
What are the key properties of CID 59904123?
CID 59904123 has a molecular weight of 551.69 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59904123 is sourced from PubChem (CID 59904123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).