methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate

C27H25N3O4S — CID 98123326

IUPACmethyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25N3O4S/c1-34-26(33)20-12-14-22(15-13-20)30-24(31)18-23(25(30)32)29(17-16-19-8-4-2-5-9-19)27(35)28-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,35)/t23-/m0/s1
InChIKeyDPATWKDZGASNSO-QHCPKHFHSA-N
MW487.58 g/mol
LogP4.05
Rot. Bonds7

About methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate

methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate (PubChem CID 98123326) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
PubChem CID98123326
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namemethyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H25N3O4S/c1-34-26(33)20-12-14-22(15-13-20)30-24(31)18-23(25(30)32)29(17-16-19-8-4-2-5-9-19)27(35)28-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,35)/t23-/m0/s1
InChIKeyDPATWKDZGASNSO-QHCPKHFHSA-N
XLogP4.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[3-[benzyl-[(4-chlorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167439
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea
CID 51434028
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3540175
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)cyclohexanecarboxamide
CID 23971077
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
methyl 4-[3-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998527
methyl 4-[2,5-dioxo-3-[(2-phenylacetyl)-prop-2-enylamino]pyrrolidin-1-yl]benzoate
CID 23943055

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate (CID 98123326) is methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccccc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate?
The InChIKey is DPATWKDZGASNSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-34-26(33)20-12-14-22(15-13-20)30-24(31)18-23(25(30)32)29(17-16-19-8-4-2-5-9-19)27(35)28-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,28,35)/t23-/m0/s1.
What are the key properties of methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate has a molecular weight of 487.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98123326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).