2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid

About 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid

2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid (PubChem CID 178099760) has the molecular formula C29H52N4O5S and a molecular weight of 568.83 g/mol. Its IUPAC name is 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid.

Molecular Properties

Compound Name	2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
PubChem CID	178099760
Molecular Formula	C29H52N4O5S
Molecular Weight	568.83 g/mol
Exact Mass	568.37
IUPAC Name	2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
SMILES	C.CC.CC(C)C.CCC(=O)O.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.NCC(=O)N1CCC(O)C1
InChI	InChI=1S/C13H14N2OS.C6H12N2O2.C4H10.C3H6O2.C2H6.CH4/c1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;7-3-6(10)8-2-1-5(9)4-8;1-4(2)3;1-2-3(4)5;1-2;/h3-9H,1-2H3,(H,14,16);5,9H,1-4,7H2;4H,1-3H3;2H2,1H3,(H,4,5);1-2H3;1H4
InChIKey	PDHORIDTHMNFIU-UHFFFAOYSA-N
XLogP	5.27
TPSA	145.85 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.83
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid?

The IUPAC name of 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid (CID 178099760) is 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid.

What is the SMILES notation for 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid?

The canonical SMILES for 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid is C.CC.CC(C)C.CCC(=O)O.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.NCC(=O)N1CCC(O)C1.

What is the InChIKey of 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid?

The InChIKey is PDHORIDTHMNFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS.C6H12N2O2.C4H10.C3H6O2.C2H6.CH4/c1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13;7-3-6(10)8-2-1-5(9)4-8;1-4(2)3;1-2-3(4)5;1-2;/h3-9H,1-2H3,(H,14,16);5,9H,1-4,7H2;4H,1-3H3;2H2,1H3,(H,4,5);1-2H3;1H4.

What are the key properties of 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid?

2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid has a molecular weight of 568.83 g/mol, XLogP of 5.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid is sourced from PubChem (CID 178099760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).