3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H37N3O3S2 — CID 67409408

IUPAC3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCNCCC(C)C.C[C@@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N2O3S2.C10H23N/c1-7-2-3-9(14)13(7)4-5-17-11-12-8(6-18-11)10(15)16;1-9(2)5-7-11-8-6-10(3)4/h6-7H,2-5H2,1H3,(H,15,16);9-11H,5-8H2,1-4H3/t7-;/m1./s1
InChIKeyJEVZMEPGYDULCU-OGFXRTJISA-N
MW443.68 g/mol
LogP4.61
Rot. Bonds11

About 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67409408) has the molecular formula C21H37N3O3S2 and a molecular weight of 443.68 g/mol. Its IUPAC name is 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67409408
Molecular FormulaC21H37N3O3S2
Molecular Weight443.68 g/mol
Exact Mass443.23
IUPAC Name3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCNCCC(C)C.C[C@@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C11H14N2O3S2.C10H23N/c1-7-2-3-9(14)13(7)4-5-17-11-12-8(6-18-11)10(15)16;1-9(2)5-7-11-8-6-10(3)4/h6-7H,2-5H2,1H3,(H,15,16);9-11H,5-8H2,1-4H3/t7-;/m1./s1
InChIKeyJEVZMEPGYDULCU-OGFXRTJISA-N
XLogP4.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67409408) is 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(C)CCNCCC(C)C.C[C@@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JEVZMEPGYDULCU-OGFXRTJISA-N. The full InChI is InChI=1S/C11H14N2O3S2.C10H23N/c1-7-2-3-9(14)13(7)4-5-17-11-12-8(6-18-11)10(15)16;1-9(2)5-7-11-8-6-10(3)4/h6-7H,2-5H2,1H3,(H,15,16);9-11H,5-8H2,1-4H3/t7-;/m1./s1.
What are the key properties of 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 443.68 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylbutyl)butan-1-amine;2-[2-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67409408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).