(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid

C17H26N4O4S — CID 118980555

IUPAC(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid
SMILESCOC[C@H]1CCCN1Cc1cnc(NC(=O)[C@H]2CCN(C(=O)O)[C@H]2C)s1
InChIInChI=1S/C17H26N4O4S/c1-11-14(5-7-21(11)17(23)24)15(22)19-16-18-8-13(26-16)9-20-6-3-4-12(20)10-25-2/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,23,24)(H,18,19,22)/t11-,12+,14-/m0/s1
InChIKeyNECCYQMTGPTHDC-SCRDCRAPSA-N
MW382.49 g/mol
LogP2.08
Rot. Bonds6

About (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid

(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 118980555) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid
PubChem CID118980555
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid
SMILESCOC[C@H]1CCCN1Cc1cnc(NC(=O)[C@H]2CCN(C(=O)O)[C@H]2C)s1
InChIInChI=1S/C17H26N4O4S/c1-11-14(5-7-21(11)17(23)24)15(22)19-16-18-8-13(26-16)9-20-6-3-4-12(20)10-25-2/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,23,24)(H,18,19,22)/t11-,12+,14-/m0/s1
InChIKeyNECCYQMTGPTHDC-SCRDCRAPSA-N
XLogP2.08
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-methylpyrrolidine-3-carboxamide
CID 118980272
1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 130364549
(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 157411964
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole
CID 58227463
tert-butyl N-[5-[[(2R)-2-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamate
CID 174862620
4-[(2-acetamido-1,3-thiazol-5-yl)methyl]-2-tert-butyl-3-methylpiperazine-1-carboxylic acid
CID 175454334
2-(2-methoxyethoxy)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108745632
methyl 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 79771450
methyl N-[5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate
CID 1258070
N-[5-[[(2S,4R)-4-methoxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 165082552
N-[5-[[(2S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 135135240
(2S,3R)-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-1-methyl-2-phenylpyrrolidine-3-carboxamide
CID 127266159

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid (CID 118980555) is (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid is COC[C@H]1CCCN1Cc1cnc(NC(=O)[C@H]2CCN(C(=O)O)[C@H]2C)s1.
What is the InChIKey of (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is NECCYQMTGPTHDC-SCRDCRAPSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-11-14(5-7-21(11)17(23)24)15(22)19-16-18-8-13(26-16)9-20-6-3-4-12(20)10-25-2/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,23,24)(H,18,19,22)/t11-,12+,14-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid?
(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 382.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118980555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).