S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

C28H34N6O5S — CID 22723174

IUPACS-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C28H34N6O5S/c1-22(35)40-19-18-33(16-12-23-6-3-2-4-7-23)28(37)31-26(20-24-8-10-25(11-9-24)34(38)39)27(36)30-13-5-15-32-17-14-29-21-32/h2-4,6-11,14,17,21,26H,5,12-13,15-16,18-20H2,1H3,(H,30,36)(H,31,37)
InChIKeyATKPPMYDQXQYJR-UHFFFAOYSA-N
MW566.68 g/mol
LogP3.44
Rot. Bonds15

About S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate

S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (PubChem CID 22723174) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
PubChem CID22723174
Molecular FormulaC28H34N6O5S
Molecular Weight566.68 g/mol
Exact Mass566.23
IUPAC NameS-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCn1ccnc1
InChIInChI=1S/C28H34N6O5S/c1-22(35)40-19-18-33(16-12-23-6-3-2-4-7-23)28(37)31-26(20-24-8-10-25(11-9-24)34(38)39)27(36)30-13-5-15-32-17-14-29-21-32/h2-4,6-11,14,17,21,26H,5,12-13,15-16,18-20H2,1H3,(H,30,36)(H,31,37)
InChIKeyATKPPMYDQXQYJR-UHFFFAOYSA-N
XLogP3.44
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate with MolForge

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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-[[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723347
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
CID 22722879
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
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42699785
(2R)-N-(3-imidazol-1-ylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 27519078
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 30143287

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate (CID 22723174) is S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is CC(=O)SCCN(CCc1ccccc1)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCn1ccnc1.
What is the InChIKey of S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
The InChIKey is ATKPPMYDQXQYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-22(35)40-19-18-33(16-12-23-6-3-2-4-7-23)28(37)31-26(20-24-8-10-25(11-9-24)34(38)39)27(36)30-13-5-15-32-17-14-29-21-32/h2-4,6-11,14,17,21,26H,5,12-13,15-16,18-20H2,1H3,(H,30,36)(H,31,37).
What are the key properties of S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate?
S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate has a molecular weight of 566.68 g/mol, XLogP of 3.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 22723174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).