tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine

C26H43N5O7S — CID 167509002

IUPACtert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine
SMILESC/C=C1\CCCN1C(=O)OC(C)(C)C.CCOC(=O)c1csc(CNC(=O)CC(=O)C(CC)NC=O)n1.CN
InChIInChI=1S/C14H19N3O5S.C11H19NO2.CH5N/c1-3-9(16-8-18)11(19)5-12(20)15-6-13-17-10(7-23-13)14(21)22-4-2;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;1-2/h7-9H,3-6H2,1-2H3,(H,15,20)(H,16,18);5H,6-8H2,1-4H3;2H2,1H3/b;9-5+;
InChIKeyHKSWONZUPXUWGJ-XWINNVNBSA-N
MW569.73 g/mol
LogP2.92
Rot. Bonds10

About tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine

tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine (PubChem CID 167509002) has the molecular formula C26H43N5O7S and a molecular weight of 569.73 g/mol. Its IUPAC name is tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine
PubChem CID167509002
Molecular FormulaC26H43N5O7S
Molecular Weight569.73 g/mol
Exact Mass569.29
IUPAC Nametert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine
SMILESC/C=C1\CCCN1C(=O)OC(C)(C)C.CCOC(=O)c1csc(CNC(=O)CC(=O)C(CC)NC=O)n1.CN
InChIInChI=1S/C14H19N3O5S.C11H19NO2.CH5N/c1-3-9(16-8-18)11(19)5-12(20)15-6-13-17-10(7-23-13)14(21)22-4-2;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;1-2/h7-9H,3-6H2,1-2H3,(H,15,20)(H,16,18);5H,6-8H2,1-4H3;2H2,1H3/b;9-5+;
InChIKeyHKSWONZUPXUWGJ-XWINNVNBSA-N
XLogP2.92
TPSA170.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine?
The IUPAC name of tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine (CID 167509002) is tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine.
What is the SMILES notation for tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine?
The canonical SMILES for tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine is C/C=C1\CCCN1C(=O)OC(C)(C)C.CCOC(=O)c1csc(CNC(=O)CC(=O)C(CC)NC=O)n1.CN.
What is the InChIKey of tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine?
The InChIKey is HKSWONZUPXUWGJ-XWINNVNBSA-N. The full InChI is InChI=1S/C14H19N3O5S.C11H19NO2.CH5N/c1-3-9(16-8-18)11(19)5-12(20)15-6-13-17-10(7-23-13)14(21)22-4-2;1-5-9-7-6-8-12(9)10(13)14-11(2,3)4;1-2/h7-9H,3-6H2,1-2H3,(H,15,20)(H,16,18);5H,6-8H2,1-4H3;2H2,1H3/b;9-5+;.
What are the key properties of tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine?
tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine has a molecular weight of 569.73 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-ethylidenepyrrolidine-1-carboxylate;ethyl 2-[[(4-formamido-3-oxohexanoyl)amino]methyl]-1,3-thiazole-4-carboxylate;methanamine is sourced from PubChem (CID 167509002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).