methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride

C53H69ClN4O14S — CID 158593229

IUPACmethanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride
SMILESC=C(CC(=O)O)C(=O)O.CO.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O.C[C@H](N)c1ccccc1.Cl.S
InChIInChI=1S/3C13H15NO3.C8H11N.C5H6O4.CH4O.ClH.H2S/c3*1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15;1-7(9)8-5-3-2-4-6-8;1-3(5(8)9)2-4(6)7;1-2;;/h3*2-6,9,11H,7-8H2,1H3,(H,16,17);2-7H,9H2,1H3;1-2H2,(H,6,7)(H,8,9);2H,1H3;1H;1H2/t9-,11+;2*9-,11-;7-;;;;/m0000..../s1
InChIKeyUJBRQHYUPMNXEC-KEVWFSQOSA-N
MW1053.67 g/mol
LogP6.99
Rot. Bonds13

About methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride

methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride (PubChem CID 158593229) has the molecular formula C53H69ClN4O14S and a molecular weight of 1053.67 g/mol. Its IUPAC name is methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride.

Molecular Properties

Compound Namemethanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride
PubChem CID158593229
Molecular FormulaC53H69ClN4O14S
Molecular Weight1053.67 g/mol
Exact Mass1052.42
IUPAC Namemethanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride
SMILESC=C(CC(=O)O)C(=O)O.CO.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O.C[C@H](N)c1ccccc1.Cl.S
InChIInChI=1S/3C13H15NO3.C8H11N.C5H6O4.CH4O.ClH.H2S/c3*1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15;1-7(9)8-5-3-2-4-6-8;1-3(5(8)9)2-4(6)7;1-2;;/h3*2-6,9,11H,7-8H2,1H3,(H,16,17);2-7H,9H2,1H3;1-2H2,(H,6,7)(H,8,9);2H,1H3;1H;1H2/t9-,11+;2*9-,11-;7-;;;;/m0000..../s1
InChIKeyUJBRQHYUPMNXEC-KEVWFSQOSA-N
XLogP6.99
TPSA293.68 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.67
LogP ≤ 56.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119381978
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
N-(1-amino-2-methylpropan-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119521311
ethyl 3-oxo-3-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 10357607
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
N-(1-amino-4-methylpentan-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119585380
N-(1-amino-4-methylpentan-2-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585379
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
trans-(1S,2S)-2-[[(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 124858174
(2R)-2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119367171

Frequently Asked Questions

What is the IUPAC name of methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride?
The IUPAC name of methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride (CID 158593229) is methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride.
What is the SMILES notation for methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride?
The canonical SMILES for methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride is C=C(CC(=O)O)C(=O)O.CO.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O.C[C@@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O.C[C@H](N)c1ccccc1.Cl.S.
What is the InChIKey of methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride?
The InChIKey is UJBRQHYUPMNXEC-KEVWFSQOSA-N. The full InChI is InChI=1S/3C13H15NO3.C8H11N.C5H6O4.CH4O.ClH.H2S/c3*1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15;1-7(9)8-5-3-2-4-6-8;1-3(5(8)9)2-4(6)7;1-2;;/h3*2-6,9,11H,7-8H2,1H3,(H,16,17);2-7H,9H2,1H3;1-2H2,(H,6,7)(H,8,9);2H,1H3;1H;1H2/t9-,11+;2*9-,11-;7-;;;;/m0000..../s1.
What are the key properties of methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride?
methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride has a molecular weight of 1053.67 g/mol, XLogP of 6.99, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methylidenebutanedioic acid;bis((3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid);(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid;(1S)-1-phenylethanamine;sulfane;hydrochloride is sourced from PubChem (CID 158593229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).