2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate

C51H64Cl3N5O8Si — CID 123923378

IUPAC2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate
SMILESCC(=O)OC(C)c1ccc2ccc(C=CC(C)(C)C(=O)NC(C(=O)NC(C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(C)C)cc2n1
InChIInChI=1S/C51H64Cl3N5O8Si/c1-32(2)43(57-48(64)50(9,10)28-27-36-23-24-37-25-26-40(55-42(37)30-36)33(3)66-35(5)60)45(61)56-44(46(62)59-29-17-22-41(58-59)47(63)65-31-51(52,53)54)34(4)67-68(49(6,7)8,38-18-13-11-14-19-38)39-20-15-12-16-21-39/h11-16,18-21,23-28,30,32-34,41,43-44,58H,17,22,29,31H2,1-10H3,(H,56,61)(H,57,64)
InChIKeyNHNTXDPXDPOXQH-UHFFFAOYSA-N
MW1009.54 g/mol
LogP7.90
Rot. Bonds17

About 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate (PubChem CID 123923378) has the molecular formula C51H64Cl3N5O8Si and a molecular weight of 1009.54 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate
PubChem CID123923378
Molecular FormulaC51H64Cl3N5O8Si
Molecular Weight1009.54 g/mol
Exact Mass1007.36
IUPAC Name2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate
SMILESCC(=O)OC(C)c1ccc2ccc(C=CC(C)(C)C(=O)NC(C(=O)NC(C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(C)C)cc2n1
InChIInChI=1S/C51H64Cl3N5O8Si/c1-32(2)43(57-48(64)50(9,10)28-27-36-23-24-37-25-26-40(55-42(37)30-36)33(3)66-35(5)60)45(61)56-44(46(62)59-29-17-22-41(58-59)47(63)65-31-51(52,53)54)34(4)67-68(49(6,7)8,38-18-13-11-14-19-38)39-20-15-12-16-21-39/h11-16,18-21,23-28,30,32-34,41,43-44,58H,17,22,29,31H2,1-10H3,(H,56,61)(H,57,64)
InChIKeyNHNTXDPXDPOXQH-UHFFFAOYSA-N
XLogP7.90
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.54
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate (CID 123923378) is 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate is CC(=O)OC(C)c1ccc2ccc(C=CC(C)(C)C(=O)NC(C(=O)NC(C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(C)C)cc2n1.
What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate?
The InChIKey is NHNTXDPXDPOXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64Cl3N5O8Si/c1-32(2)43(57-48(64)50(9,10)28-27-36-23-24-37-25-26-40(55-42(37)30-36)33(3)66-35(5)60)45(61)56-44(46(62)59-29-17-22-41(58-59)47(63)65-31-51(52,53)54)34(4)67-68(49(6,7)8,38-18-13-11-14-19-38)39-20-15-12-16-21-39/h11-16,18-21,23-28,30,32-34,41,43-44,58H,17,22,29,31H2,1-10H3,(H,56,61)(H,57,64).
What are the key properties of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate has a molecular weight of 1009.54 g/mol, XLogP of 7.90, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123923378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).