tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate

C41H42N2O3S — CID 12966830

IUPACtert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42N2O3S/c1-40(2,3)46-39(45)43-28-27-42(38(44)37-25-15-17-31-16-13-14-24-36(31)37)30-35(43)26-29-47-41(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-25,35H,26-30H2,1-3H3/t35-/m0/s1
InChIKeyPJSGJKNPVAZZBI-DHUJRADRSA-N
MW642.87 g/mol
LogP9.02
Rot. Bonds8

About tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate (PubChem CID 12966830) has the molecular formula C41H42N2O3S and a molecular weight of 642.87 g/mol. Its IUPAC name is tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate
PubChem CID12966830
Molecular FormulaC41H42N2O3S
Molecular Weight642.87 g/mol
Exact Mass642.29
IUPAC Nametert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H42N2O3S/c1-40(2,3)46-39(45)43-28-27-42(38(44)37-25-15-17-31-16-13-14-24-36(31)37)30-35(43)26-29-47-41(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-25,35H,26-30H2,1-3H3/t35-/m0/s1
InChIKeyPJSGJKNPVAZZBI-DHUJRADRSA-N
XLogP9.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[2-(cyclopropylmethylsulfinyl)ethyl]-4-(naphthalene-1-carbonyl)piperazine-1-carboxylate
CID 67752567
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl N-[(2R)-1-[(2S)-2-(2-cyclopropyloxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-tritylsulfanylpropan-2-yl]carbamate
CID 67797247
butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
CID 22941020
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]ethyl]piperazine-1,4-dicarboxylate
CID 91129317
3-(4-hydroxybutyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69210456
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-(2-phenylpropan-2-yl)imidazolidine-1-carboxylate
CID 11822401
2-(1H-imidazol-5-yl)-1-[(2S)-2-(2-methoxyethyl)-4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 10549323
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate (CID 12966830) is tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate?
The InChIKey is PJSGJKNPVAZZBI-DHUJRADRSA-N. The full InChI is InChI=1S/C41H42N2O3S/c1-40(2,3)46-39(45)43-28-27-42(38(44)37-25-15-17-31-16-13-14-24-36(31)37)30-35(43)26-29-47-41(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-25,35H,26-30H2,1-3H3/t35-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate has a molecular weight of 642.87 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 12966830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).