[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate

C26H31N3O3SSi — CID 58283968

IUPAC[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate
SMILESC[Si]1(C)CN[C@H](COC(=O)CCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1
InChIInChI=1S/C26H31N3O3SSi/c1-34(2)16-21(28-17-34)15-32-25(30)12-7-18-5-8-19(9-6-18)26(31)29-23-14-20(10-11-22(23)27)24-4-3-13-33-24/h3-6,8-11,13-14,21,28H,7,12,15-17,27H2,1-2H3,(H,29,31)/t21-/m1/s1
InChIKeyZPBAGZTXJZRVRT-OAQYLSRUSA-N
MW493.71 g/mol
LogP4.94
Rot. Bonds8

About [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate

[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate (PubChem CID 58283968) has the molecular formula C26H31N3O3SSi and a molecular weight of 493.71 g/mol. Its IUPAC name is [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate.

Molecular Properties

Compound Name[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate
PubChem CID58283968
Molecular FormulaC26H31N3O3SSi
Molecular Weight493.71 g/mol
Exact Mass493.19
IUPAC Name[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate
SMILESC[Si]1(C)CN[C@H](COC(=O)CCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1
InChIInChI=1S/C26H31N3O3SSi/c1-34(2)16-21(28-17-34)15-32-25(30)12-7-18-5-8-19(9-6-18)26(31)29-23-14-20(10-11-22(23)27)24-4-3-13-33-24/h3-6,8-11,13-14,21,28H,7,12,15-17,27H2,1-2H3,(H,29,31)/t21-/m1/s1
InChIKeyZPBAGZTXJZRVRT-OAQYLSRUSA-N
XLogP4.94
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]-3-oxopropyl]benzamide
CID 58283991
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-oxo-5-trimethylsilylpentyl)benzamide
CID 58283988
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-[ethoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614034
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide
CID 67317506
(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 25157970
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethyl]benzamide
CID 145031072
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
CID 88928326
CID 88928326

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate?
The IUPAC name of [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate (CID 58283968) is [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate.
What is the SMILES notation for [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate?
The canonical SMILES for [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate is C[Si]1(C)CN[C@H](COC(=O)CCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)C1.
What is the InChIKey of [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate?
The InChIKey is ZPBAGZTXJZRVRT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N3O3SSi/c1-34(2)16-21(28-17-34)15-32-25(30)12-7-18-5-8-19(9-6-18)26(31)29-23-14-20(10-11-22(23)27)24-4-3-13-33-24/h3-6,8-11,13-14,21,28H,7,12,15-17,27H2,1-2H3,(H,29,31)/t21-/m1/s1.
What are the key properties of [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate?
[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate has a molecular weight of 493.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]methyl 3-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]propanoate is sourced from PubChem (CID 58283968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).