acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane

C111H131N7O28S3 — CID 164947545

IUPACacetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
SMILESC.C.CC(=O)O.CC1CCCO1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1cccc(OC)c1.COC(=O)[C@H]1CC(=O)NC1c1cccc(OC)c1.COc1cccc(C2NC(=O)CC2(Sc2ccc(C)cc2)C(=O)O)c1.COc1cccc(C2NC(=O)C[C@@H]2C(=O)O)c1.COc1cccc(C2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)c1.COc1cccc(C=O)c1.Cc1ccc(S)cc1.N.O=C1C=CC(=O)O1
InChIInChI=1S/C20H21NO4S.C19H20N2O4.C19H19NO4S.C13H15NO4.C12H13NO4.C8H8O2.C7H8S.C5H10O.C4H2O3.C2H4O2.2CH4.H3N/c1-13-7-9-16(10-8-13)26-20(19(23)25-3)12-17(22)21-18(20)14-5-4-6-15(11-14)24-2;1-24-15-9-5-8-14(10-15)18-16(11-17(22)21-18)20-19(23)25-12-13-6-3-2-4-7-13;1-12-6-8-15(9-7-12)25-19(18(22)23)11-16(21)20-17(19)13-4-3-5-14(10-13)24-2;1-17-9-5-3-4-8(6-9)12-10(13(16)18-2)7-11(15)14-12;1-17-8-4-2-3-7(5-8)11-9(12(15)16)6-10(14)13-11;1-10-8-4-2-3-7(5-8)6-9;1-6-2-4-7(8)5-3-6;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-2(3)4;;;/h4-11,18H,12H2,1-3H3,(H,21,22);2-10,16,18H,11-12H2,1H3,(H,20,23)(H,21,22);3-10,17H,11H2,1-2H3,(H,20,21)(H,22,23);3-6,10,12H,7H2,1-2H3,(H,14,15);2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16);2-6H,1H3;2-5,8H,1H3;5H,2-4H2,1H3;1-2H;1H3,(H,3,4);2*1H4;1H3/t18?,20-;16-,18?;;10-,12?;9-,11?;;;;;;;;/m10.00......../s1
InChIKeyFRTGKZCGRMATBW-CGZGNVOFSA-N
MW2107.49 g/mol
LogP17.13
Rot. Bonds23

About acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane

acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane (PubChem CID 164947545) has the molecular formula C111H131N7O28S3 and a molecular weight of 2107.49 g/mol. Its IUPAC name is acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane.

Molecular Properties

Compound Nameacetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
PubChem CID164947545
Molecular FormulaC111H131N7O28S3
Molecular Weight2107.49 g/mol
Exact Mass2105.82
IUPAC Nameacetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
SMILESC.C.CC(=O)O.CC1CCCO1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1cccc(OC)c1.COC(=O)[C@H]1CC(=O)NC1c1cccc(OC)c1.COc1cccc(C2NC(=O)CC2(Sc2ccc(C)cc2)C(=O)O)c1.COc1cccc(C2NC(=O)C[C@@H]2C(=O)O)c1.COc1cccc(C2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)c1.COc1cccc(C=O)c1.Cc1ccc(S)cc1.N.O=C1C=CC(=O)O1
InChIInChI=1S/C20H21NO4S.C19H20N2O4.C19H19NO4S.C13H15NO4.C12H13NO4.C8H8O2.C7H8S.C5H10O.C4H2O3.C2H4O2.2CH4.H3N/c1-13-7-9-16(10-8-13)26-20(19(23)25-3)12-17(22)21-18(20)14-5-4-6-15(11-14)24-2;1-24-15-9-5-8-14(10-15)18-16(11-17(22)21-18)20-19(23)25-12-13-6-3-2-4-7-13;1-12-6-8-15(9-7-12)25-19(18(22)23)11-16(21)20-17(19)13-4-3-5-14(10-13)24-2;1-17-9-5-3-4-8(6-9)12-10(13(16)18-2)7-11(15)14-12;1-17-8-4-2-3-7(5-8)11-9(12(15)16)6-10(14)13-11;1-10-8-4-2-3-7(5-8)6-9;1-6-2-4-7(8)5-3-6;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-2(3)4;;;/h4-11,18H,12H2,1-3H3,(H,21,22);2-10,16,18H,11-12H2,1H3,(H,20,23)(H,21,22);3-10,17H,11H2,1-2H3,(H,20,21)(H,22,23);3-6,10,12H,7H2,1-2H3,(H,14,15);2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16);2-6H,1H3;2-5,8H,1H3;5H,2-4H2,1H3;1-2H;1H3,(H,3,4);2*1H4;1H3/t18?,20-;16-,18?;;10-,12?;9-,11?;;;;;;;;/m10.00......../s1
InChIKeyFRTGKZCGRMATBW-CGZGNVOFSA-N
XLogP17.13
TPSA508.38 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002107.49
LogP ≤ 517.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

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;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane?
The IUPAC name of acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane (CID 164947545) is acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane.
What is the SMILES notation for acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane?
The canonical SMILES for acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane is C.C.CC(=O)O.CC1CCCO1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1cccc(OC)c1.COC(=O)[C@H]1CC(=O)NC1c1cccc(OC)c1.COc1cccc(C2NC(=O)CC2(Sc2ccc(C)cc2)C(=O)O)c1.COc1cccc(C2NC(=O)C[C@@H]2C(=O)O)c1.COc1cccc(C2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)c1.COc1cccc(C=O)c1.Cc1ccc(S)cc1.N.O=C1C=CC(=O)O1.
What is the InChIKey of acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane?
The InChIKey is FRTGKZCGRMATBW-CGZGNVOFSA-N. The full InChI is InChI=1S/C20H21NO4S.C19H20N2O4.C19H19NO4S.C13H15NO4.C12H13NO4.C8H8O2.C7H8S.C5H10O.C4H2O3.C2H4O2.2CH4.H3N/c1-13-7-9-16(10-8-13)26-20(19(23)25-3)12-17(22)21-18(20)14-5-4-6-15(11-14)24-2;1-24-15-9-5-8-14(10-15)18-16(11-17(22)21-18)20-19(23)25-12-13-6-3-2-4-7-13;1-12-6-8-15(9-7-12)25-19(18(22)23)11-16(21)20-17(19)13-4-3-5-14(10-13)24-2;1-17-9-5-3-4-8(6-9)12-10(13(16)18-2)7-11(15)14-12;1-17-8-4-2-3-7(5-8)11-9(12(15)16)6-10(14)13-11;1-10-8-4-2-3-7(5-8)6-9;1-6-2-4-7(8)5-3-6;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-2(3)4;;;/h4-11,18H,12H2,1-3H3,(H,21,22);2-10,16,18H,11-12H2,1H3,(H,20,23)(H,21,22);3-10,17H,11H2,1-2H3,(H,20,21)(H,22,23);3-6,10,12H,7H2,1-2H3,(H,14,15);2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16);2-6H,1H3;2-5,8H,1H3;5H,2-4H2,1H3;1-2H;1H3,(H,3,4);2*1H4;1H3/t18?,20-;16-,18?;;10-,12?;9-,11?;;;;;;;;/m10.00......../s1.
What are the key properties of acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane?
acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane has a molecular weight of 2107.49 g/mol, XLogP of 17.13, 23 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane is sourced from PubChem (CID 164947545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).