bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate

C46H64N6O7Si2 — CID 139190700

IUPACbis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](N[C@]1(C(N)=O)C(=O)Nc2ccccc21)c1ccccc1.CC(C)(C)[Si](C)(C)OC[C@H](N[C@]1(C(N)=O)C(=O)Nc2ccccc21)c1ccccc1.O
InChIInChI=1S/2C23H31N3O3Si.H2O/c2*1-22(2,3)30(4,5)29-15-19(16-11-7-6-8-12-16)26-23(20(24)27)17-13-9-10-14-18(17)25-21(23)28;/h2*6-14,19,26H,15H2,1-5H3,(H2,24,27)(H,25,28);1H2/t2*19-,23+;/m00./s1
InChIKeyDWTQQAFGYGLPJU-ORROLQDCSA-N
MW869.23 g/mol
LogP6.52
Rot. Bonds14

About bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate

bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate (PubChem CID 139190700) has the molecular formula C46H64N6O7Si2 and a molecular weight of 869.23 g/mol. Its IUPAC name is bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate.

Molecular Properties

Compound Namebis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate
PubChem CID139190700
Molecular FormulaC46H64N6O7Si2
Molecular Weight869.23 g/mol
Exact Mass868.44
IUPAC Namebis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](N[C@]1(C(N)=O)C(=O)Nc2ccccc21)c1ccccc1.CC(C)(C)[Si](C)(C)OC[C@H](N[C@]1(C(N)=O)C(=O)Nc2ccccc21)c1ccccc1.O
InChIInChI=1S/2C23H31N3O3Si.H2O/c2*1-22(2,3)30(4,5)29-15-19(16-11-7-6-8-12-16)26-23(20(24)27)17-13-9-10-14-18(17)25-21(23)28;/h2*6-14,19,26H,15H2,1-5H3,(H2,24,27)(H,25,28);1H2/t2*19-,23+;/m00./s1
InChIKeyDWTQQAFGYGLPJU-ORROLQDCSA-N
XLogP6.52
TPSA218.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.23
LogP ≤ 56.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxylate
CID 54589585
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
(6S)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-[(9-phenylfluoren-9-yl)amino]heptan-3-one
CID 11489409
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
(2S)-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-1-phenyl-2-quinolin-2-ylpropan-2-amine
CID 10529299
1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]piperidine-2,3-dione
CID 15438068
N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-8-hydroxy-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 86713409

Frequently Asked Questions

What is the IUPAC name of bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate?
The IUPAC name of bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate (CID 139190700) is bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate.
What is the SMILES notation for bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate?
The canonical SMILES for bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate is CC(C)(C)[Si](C)(C)OC[C@H](N[C@]1(C(N)=O)C(=O)Nc2ccccc21)c1ccccc1.CC(C)(C)[Si](C)(C)OC[C@H](N[C@]1(C(N)=O)C(=O)Nc2ccccc21)c1ccccc1.O.
What is the InChIKey of bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate?
The InChIKey is DWTQQAFGYGLPJU-ORROLQDCSA-N. The full InChI is InChI=1S/2C23H31N3O3Si.H2O/c2*1-22(2,3)30(4,5)29-15-19(16-11-7-6-8-12-16)26-23(20(24)27)17-13-9-10-14-18(17)25-21(23)28;/h2*6-14,19,26H,15H2,1-5H3,(H2,24,27)(H,25,28);1H2/t2*19-,23+;/m00./s1.
What are the key properties of bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate?
bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate has a molecular weight of 869.23 g/mol, XLogP of 6.52, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-3-[[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-2-oxo-1H-indole-3-carboxamide);hydrate is sourced from PubChem (CID 139190700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).