CID 176654663

C27H38N3O6Si — CID 176654663

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C27H38N3O6Si/c1-26(2,3)18-12-14-20(15-13-18)37(19-10-8-7-9-11-19)35-17-22(30-25(34)36-27(4,5)6)24(33)29-21(16-31)23(28)32/h7-15,21-22,31H,16-17H2,1-6H3,(H2,28,32)(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyOBRARBFGBLULPR-VXKWHMMOSA-N
MW528.70 g/mol
LogP0.96
Rot. Bonds10

About CID 176654663

CID 176654663 (PubChem CID 176654663) has the molecular formula C27H38N3O6Si and a molecular weight of 528.70 g/mol.

Molecular Properties

Compound NameCID 176654663
PubChem CID176654663
Molecular FormulaC27H38N3O6Si
Molecular Weight528.70 g/mol
Exact Mass528.25
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(N)=O
InChIInChI=1S/C27H38N3O6Si/c1-26(2,3)18-12-14-20(15-13-18)37(19-10-8-7-9-11-19)35-17-22(30-25(34)36-27(4,5)6)24(33)29-21(16-31)23(28)32/h7-15,21-22,31H,16-17H2,1-6H3,(H2,28,32)(H,29,33)(H,30,34)/t21-,22-/m0/s1
InChIKeyOBRARBFGBLULPR-VXKWHMMOSA-N
XLogP0.96
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl (3R)-4-amino-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoate
CID 70626757
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
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tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 176654663?
The IUPAC name of CID 176654663 (CID 176654663) is not available.
What is the SMILES notation for CID 176654663?
The canonical SMILES for CID 176654663 is CC(C)(C)OC(=O)N[C@@H](CO[Si](c1ccccc1)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(N)=O.
What is the InChIKey of CID 176654663?
The InChIKey is OBRARBFGBLULPR-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H38N3O6Si/c1-26(2,3)18-12-14-20(15-13-18)37(19-10-8-7-9-11-19)35-17-22(30-25(34)36-27(4,5)6)24(33)29-21(16-31)23(28)32/h7-15,21-22,31H,16-17H2,1-6H3,(H2,28,32)(H,29,33)(H,30,34)/t21-,22-/m0/s1.
What are the key properties of CID 176654663?
CID 176654663 has a molecular weight of 528.70 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176654663 is sourced from PubChem (CID 176654663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).