S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

C29H39N5O5S — CID 142647637

IUPACS-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)N[C@](CCN1CCCCC1)(Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C29H39N5O5S/c1-23(35)40-21-20-33(18-14-24-8-4-2-5-9-24)28(37)31-29(27(30)36,15-19-32-16-6-3-7-17-32)22-25-10-12-26(13-11-25)34(38)39/h2,4-5,8-13H,3,6-7,14-22H2,1H3,(H2,30,36)(H,31,37)/t29-/m1/s1
InChIKeyYDSVSIVZOCONBU-GDLZYMKVSA-N
MW569.73 g/mol
LogP3.77
Rot. Bonds14

About S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (PubChem CID 142647637) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
PubChem CID142647637
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC NameS-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)N[C@](CCN1CCCCC1)(Cc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C29H39N5O5S/c1-23(35)40-21-20-33(18-14-24-8-4-2-5-9-24)28(37)31-29(27(30)36,15-19-32-16-6-3-7-17-32)22-25-10-12-26(13-11-25)34(38)39/h2,4-5,8-13H,3,6-7,14-22H2,1H3,(H2,30,36)(H,31,37)/t29-/m1/s1
InChIKeyYDSVSIVZOCONBU-GDLZYMKVSA-N
XLogP3.77
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740
tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
CID 22723384
S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723174
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
CID 22722879
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747091
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
2,2-diethyl-4-(4-nitrophenyl)butanamide
CID 174414905
2-(4-nitrophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969055
S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722865

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (CID 142647637) is S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCc1ccccc1)C(=O)N[C@](CCN1CCCCC1)(Cc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The InChIKey is YDSVSIVZOCONBU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-23(35)40-21-20-33(18-14-24-8-4-2-5-9-24)28(37)31-29(27(30)36,15-19-32-16-6-3-7-17-32)22-25-10-12-26(13-11-25)34(38)39/h2,4-5,8-13H,3,6-7,14-22H2,1H3,(H2,30,36)(H,31,37)/t29-/m1/s1.
What are the key properties of S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate has a molecular weight of 569.73 g/mol, XLogP of 3.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S)-1-amino-2-[(4-nitrophenyl)methyl]-1-oxo-4-piperidin-1-ylbutan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 142647637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).