acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

C81H87N5O18S3 — CID 159186109

IUPACacetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESC.CC(=O)O.COC(=O)C1CC(=O)NC1c1ccccc1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1.Cc1ccc(S)cc1.Cc1ccc(S[C@]2(C(=O)O)CC(=O)NC2c2ccccc2)cc1.N.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2ccccc2)N1.O=Cc1ccccc1
InChIInChI=1S/C19H19NO3S.C18H17NO3S.C12H13NO3.C11H11NO3.C7H6O.C7H8S.C4H2O3.C2H4O2.CH4.H3N/c1-13-8-10-15(11-9-13)24-19(18(22)23-2)12-16(21)20-17(19)14-6-4-3-5-7-14;1-12-7-9-14(10-8-12)23-18(17(21)22)11-15(20)19-16(18)13-5-3-2-4-6-13;1-16-12(15)9-7-10(14)13-11(9)8-5-3-2-4-6-8;13-9-6-8(11(14)15)10(12-9)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;;/h3-11,17H,12H2,1-2H3,(H,20,21);2-10,16H,11H2,1H3,(H,19,20)(H,21,22);2-6,9,11H,7H2,1H3,(H,13,14);1-5,8,10H,6H2,(H,12,13)(H,14,15);1-6H;2-5,8H,1H3;1-2H;1H3,(H,3,4);1H4;1H3/t17?,19-;16?,18-;;8-,10?;;;;;;/m11.0....../s1
InChIKeyHWFJJDLVKYHXNA-GMIOHWPFSA-N
MW1514.80 g/mol
LogP12.71
Rot. Bonds13

About acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 159186109) has the molecular formula C81H87N5O18S3 and a molecular weight of 1514.80 g/mol. Its IUPAC name is acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID159186109
Molecular FormulaC81H87N5O18S3
Molecular Weight1514.80 g/mol
Exact Mass1513.52
IUPAC Nameacetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESC.CC(=O)O.COC(=O)C1CC(=O)NC1c1ccccc1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1.Cc1ccc(S)cc1.Cc1ccc(S[C@]2(C(=O)O)CC(=O)NC2c2ccccc2)cc1.N.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2ccccc2)N1.O=Cc1ccccc1
InChIInChI=1S/C19H19NO3S.C18H17NO3S.C12H13NO3.C11H11NO3.C7H6O.C7H8S.C4H2O3.C2H4O2.CH4.H3N/c1-13-8-10-15(11-9-13)24-19(18(22)23-2)12-16(21)20-17(19)14-6-4-3-5-7-14;1-12-7-9-14(10-8-12)23-18(17(21)22)11-15(20)19-16(18)13-5-3-2-4-6-13;1-16-12(15)9-7-10(14)13-11(9)8-5-3-2-4-6-8;13-9-6-8(11(14)15)10(12-9)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;;/h3-11,17H,12H2,1-2H3,(H,20,21);2-10,16H,11H2,1H3,(H,19,20)(H,21,22);2-6,9,11H,7H2,1H3,(H,13,14);1-5,8,10H,6H2,(H,12,13)(H,14,15);1-6H;2-5,8H,1H3;1-2H;1H3,(H,3,4);1H4;1H3/t17?,19-;16?,18-;;8-,10?;;;;;;/m11.0....../s1
InChIKeyHWFJJDLVKYHXNA-GMIOHWPFSA-N
XLogP12.71
TPSA376.34 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001514.80
LogP ≤ 512.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (CID 159186109) is acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is C.CC(=O)O.COC(=O)C1CC(=O)NC1c1ccccc1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1.Cc1ccc(S)cc1.Cc1ccc(S[C@]2(C(=O)O)CC(=O)NC2c2ccccc2)cc1.N.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2ccccc2)N1.O=Cc1ccccc1.
What is the InChIKey of acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is HWFJJDLVKYHXNA-GMIOHWPFSA-N. The full InChI is InChI=1S/C19H19NO3S.C18H17NO3S.C12H13NO3.C11H11NO3.C7H6O.C7H8S.C4H2O3.C2H4O2.CH4.H3N/c1-13-8-10-15(11-9-13)24-19(18(22)23-2)12-16(21)20-17(19)14-6-4-3-5-7-14;1-12-7-9-14(10-8-12)23-18(17(21)22)11-15(20)19-16(18)13-5-3-2-4-6-13;1-16-12(15)9-7-10(14)13-11(9)8-5-3-2-4-6-8;13-9-6-8(11(14)15)10(12-9)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;1-6-2-4-7(8)5-3-6;5-3-1-2-4(6)7-3;1-2(3)4;;/h3-11,17H,12H2,1-2H3,(H,20,21);2-10,16H,11H2,1H3,(H,19,20)(H,21,22);2-6,9,11H,7H2,1H3,(H,13,14);1-5,8,10H,6H2,(H,12,13)(H,14,15);1-6H;2-5,8H,1H3;1-2H;1H3,(H,3,4);1H4;1H3/t17?,19-;16?,18-;;8-,10?;;;;;;/m11.0....../s1.
What are the key properties of acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 1514.80 g/mol, XLogP of 12.71, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;benzaldehyde;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;(3R)-3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;(3S)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159186109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).