CID 67080578

C37H48N2O5Si — CID 67080578

IUPAC—
SMILESC[C@H]1C(=O)N([C@@H](CCOCc2ccccc2)C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H48N2O5Si/c1-28-33(40)39(25-24-38(28)34(41)43-35(2,3)4)32(23-26-42-27-29-17-11-8-12-18-29)37(44-45-36(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32H,23-27H2,1-7H3/t28-,32-/m0/s1
InChIKeyGAEOQZBFHSWTOM-IUDBTDONSA-N
MW628.89 g/mol
LogP7.23
Rot. Bonds11

About CID 67080578

CID 67080578 (PubChem CID 67080578) has the molecular formula C37H48N2O5Si and a molecular weight of 628.89 g/mol.

Molecular Properties

Compound NameCID 67080578
PubChem CID67080578
Molecular FormulaC37H48N2O5Si
Molecular Weight628.89 g/mol
Exact Mass628.33
IUPAC Name—
SMILESC[C@H]1C(=O)N([C@@H](CCOCc2ccccc2)C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C37H48N2O5Si/c1-28-33(40)39(25-24-38(28)34(41)43-35(2,3)4)32(23-26-42-27-29-17-11-8-12-18-29)37(44-45-36(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32H,23-27H2,1-7H3/t28-,32-/m0/s1
InChIKeyGAEOQZBFHSWTOM-IUDBTDONSA-N
XLogP7.23
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.89
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 154108114
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
CID 67074494
tert-butyl (2R,4E)-2-methyl-4-(3-phenylmethoxypropylidene)piperidine-1-carboxylate
CID 170529694
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 68536599
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988

Frequently Asked Questions

What is the IUPAC name of CID 67080578?
The IUPAC name of CID 67080578 (CID 67080578) is not available.
What is the SMILES notation for CID 67080578?
The canonical SMILES for CID 67080578 is C[C@H]1C(=O)N([C@@H](CCOCc2ccccc2)C(O[Si]C(C)(C)C)(c2ccccc2)c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of CID 67080578?
The InChIKey is GAEOQZBFHSWTOM-IUDBTDONSA-N. The full InChI is InChI=1S/C37H48N2O5Si/c1-28-33(40)39(25-24-38(28)34(41)43-35(2,3)4)32(23-26-42-27-29-17-11-8-12-18-29)37(44-45-36(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,28,32H,23-27H2,1-7H3/t28-,32-/m0/s1.
What are the key properties of CID 67080578?
CID 67080578 has a molecular weight of 628.89 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67080578 is sourced from PubChem (CID 67080578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).