tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate

C31H41N5O7S — CID 22723384

IUPACtert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H41N5O7S/c1-23(37)44-21-20-34(15-14-24-8-6-5-7-9-24)29(39)32-27(22-25-10-12-26(13-11-25)36(41)42)28(38)33-16-18-35(19-17-33)30(40)43-31(2,3)4/h5-13,27H,14-22H2,1-4H3,(H,32,39)
InChIKeyIGSRLFBEGVOCMD-UHFFFAOYSA-N
MW627.76 g/mol
LogP4.12
Rot. Bonds11

About tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 22723384) has the molecular formula C31H41N5O7S and a molecular weight of 627.76 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
PubChem CID22723384
Molecular FormulaC31H41N5O7S
Molecular Weight627.76 g/mol
Exact Mass627.27
IUPAC Nametert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H41N5O7S/c1-23(37)44-21-20-34(15-14-24-8-6-5-7-9-24)29(39)32-27(22-25-10-12-26(13-11-25)36(41)42)28(38)33-16-18-35(19-17-33)30(40)43-31(2,3)4/h5-13,27H,14-22H2,1-4H3,(H,32,39)
InChIKeyIGSRLFBEGVOCMD-UHFFFAOYSA-N
XLogP4.12
TPSA142.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722809
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723174
methyl 3-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethylsulfanyl]propanoate
CID 22723297
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
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 22842199
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl (2S)-2-[[2-hydroxyethyl(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoate
CID 90957147
S-[2-[[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate (CID 22723384) is tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate is CC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is IGSRLFBEGVOCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O7S/c1-23(37)44-21-20-34(15-14-24-8-6-5-7-9-24)29(39)32-27(22-25-10-12-26(13-11-25)36(41)42)28(38)33-16-18-35(19-17-33)30(40)43-31(2,3)4/h5-13,27H,14-22H2,1-4H3,(H,32,39).
What are the key properties of tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 627.76 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22723384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).