tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate

C23H30N4O4S — CID 70201337

IUPACtert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate
SMILESCOc1ccc(-c2cnc(SCC(=O)NC(C(=O)OC(C)(C)C)C3CCNC3)nc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-23(2,3)31-21(29)20(16-9-10-24-11-16)27-19(28)14-32-22-25-12-17(13-26-22)15-5-7-18(30-4)8-6-15/h5-8,12-13,16,20,24H,9-11,14H2,1-4H3,(H,27,28)
InChIKeyCZDWAKUMQILEJI-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.68
Rot. Bonds8

About tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate

tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate (PubChem CID 70201337) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate
PubChem CID70201337
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Nametert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate
SMILESCOc1ccc(-c2cnc(SCC(=O)NC(C(=O)OC(C)(C)C)C3CCNC3)nc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-23(2,3)31-21(29)20(16-9-10-24-11-16)27-19(28)14-32-22-25-12-17(13-26-22)15-5-7-18(30-4)8-6-15/h5-8,12-13,16,20,24H,9-11,14H2,1-4H3,(H,27,28)
InChIKeyCZDWAKUMQILEJI-UHFFFAOYSA-N
XLogP2.68
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate with MolForge

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Related Compounds

N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 22257924
N-[2-(3,4-dichlorophenyl)-1-pyrrolidin-3-ylethyl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxyacetamide
CID 70200815
2-(4-methoxyphenyl)sulfanyl-N-piperidin-3-ylacetamide;hydrochloride
CID 119428950
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133063896
N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide
CID 22257912
3-(4-methoxyphenyl)sulfanyl-N-piperidin-3-ylpropanamide
CID 119424304
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525333
tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride
CID 69353221
2-(4-methoxyphenoxy)-1-pyrrolidin-3-ylethanol
CID 117237470
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896721
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119554487
2-(4-methoxyphenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate?
The IUPAC name of tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate (CID 70201337) is tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate.
What is the SMILES notation for tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate?
The canonical SMILES for tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate is COc1ccc(-c2cnc(SCC(=O)NC(C(=O)OC(C)(C)C)C3CCNC3)nc2)cc1.
What is the InChIKey of tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate?
The InChIKey is CZDWAKUMQILEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-23(2,3)31-21(29)20(16-9-10-24-11-16)27-19(28)14-32-22-25-12-17(13-26-22)15-5-7-18(30-4)8-6-15/h5-8,12-13,16,20,24H,9-11,14H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate?
tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate has a molecular weight of 458.58 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]-2-pyrrolidin-3-ylacetate is sourced from PubChem (CID 70201337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).