2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C19H31N3O3S2 — CID 67410091

IUPAC2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)CC(C)(C)NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H31N3O3S2/c1-18(2,3)12-19(4,5)20-10-13-6-7-15(23)22(13)8-9-26-17-21-14(11-27-17)16(24)25/h11,13,20H,6-10,12H2,1-5H3,(H,24,25)/t13-/m1/s1
InChIKeyHILYLNIPSSMYIK-CYBMUJFWSA-N
MW413.61 g/mol
LogP3.73
Rot. Bonds9

About 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67410091) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67410091
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC Name2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)CC(C)(C)NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C19H31N3O3S2/c1-18(2,3)12-19(4,5)20-10-13-6-7-15(23)22(13)8-9-26-17-21-14(11-27-17)16(24)25/h11,13,20H,6-10,12H2,1-5H3,(H,24,25)/t13-/m1/s1
InChIKeyHILYLNIPSSMYIK-CYBMUJFWSA-N
XLogP3.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67410091) is 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)CC(C)(C)NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HILYLNIPSSMYIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-18(2,3)12-19(4,5)20-10-13-6-7-15(23)22(13)8-9-26-17-21-14(11-27-17)16(24)25/h11,13,20H,6-10,12H2,1-5H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 413.61 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-2-oxo-5-[(2,4,4-trimethylpentan-2-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67410091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).