tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate

C23H32N4O5S — CID 88910546

IUPACtert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)NNC(=O)SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H32N4O5S/c1-23(2,3)32-22(31)26-12-7-10-17(26)14-19(28)24-25-21(30)33-15-20(29)27-13-6-9-16-8-4-5-11-18(16)27/h4-5,8,11,17H,6-7,9-10,12-15H2,1-3H3,(H,24,28)(H,25,30)/t17-/m0/s1
InChIKeyARMTUFZJDYVDMA-KRWDZBQOSA-N
MW476.60 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 88910546) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID88910546
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Nametert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)NNC(=O)SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H32N4O5S/c1-23(2,3)32-22(31)26-12-7-10-17(26)14-19(28)24-25-21(30)33-15-20(29)27-13-6-9-16-8-4-5-11-18(16)27/h4-5,8,11,17H,6-7,9-10,12-15H2,1-3H3,(H,24,28)(H,25,30)/t17-/m0/s1
InChIKeyARMTUFZJDYVDMA-KRWDZBQOSA-N
XLogP3.23
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-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 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553563
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
2-[(2-methylpropan-2-yl)oxy]-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 112605474
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-methylpiperidin-2-yl)ethanone
CID 110857116
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[2-(2-methylanilino)propyl]pyrrolidine-1-carboxylate
CID 103723577
tert-butyl N-[2-(3,4-dihydro-2H-quinoline-1-carbothioylamino)ethyl]carbamate
CID 84551509
tert-butyl (2S)-2-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 129403343
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119928044

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 88910546) is tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)NNC(=O)SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is ARMTUFZJDYVDMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-23(2,3)32-22(31)26-12-7-10-17(26)14-19(28)24-25-21(30)33-15-20(29)27-13-6-9-16-8-4-5-11-18(16)27/h4-5,8,11,17H,6-7,9-10,12-15H2,1-3H3,(H,24,28)(H,25,30)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88910546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).