2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H26N4O4S2 — CID 67413206

IUPAC2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC[C@@H]1CCCN1NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C17H26N4O4S2/c1-25-10-13-3-2-6-21(13)18-9-12-4-5-15(22)20(12)7-8-26-17-19-14(11-27-17)16(23)24/h11-13,18H,2-10H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyWMOLDGLCSHLMEB-OLZOCXBDSA-N
MW414.55 g/mol
LogP1.54
Rot. Bonds10

About 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67413206) has the molecular formula C17H26N4O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67413206
Molecular FormulaC17H26N4O4S2
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC Name2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOC[C@@H]1CCCN1NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C17H26N4O4S2/c1-25-10-13-3-2-6-21(13)18-9-12-4-5-15(22)20(12)7-8-26-17-19-14(11-27-17)16(23)24/h11-13,18H,2-10H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyWMOLDGLCSHLMEB-OLZOCXBDSA-N
XLogP1.54
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67413206) is 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is COC[C@@H]1CCCN1NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WMOLDGLCSHLMEB-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H26N4O4S2/c1-25-10-13-3-2-6-21(13)18-9-12-4-5-15(22)20(12)7-8-26-17-19-14(11-27-17)16(23)24/h11-13,18H,2-10H2,1H3,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67413206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).