tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate

C22H33N3O4S — CID 52500324

IUPACtert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)N[C@H](CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C22H33N3O4S/c1-15(26)23-16(19-10-7-13-30-19)14-20(27)24-11-5-8-17(24)18-9-6-12-25(18)21(28)29-22(2,3)4/h7,10,13,16-18H,5-6,8-9,11-12,14H2,1-4H3,(H,23,26)/t16-,17-,18+/m1/s1
InChIKeyDPAMMKGSFOJVOU-KURKYZTESA-N
MW435.59 g/mol
LogP3.71
Rot. Bonds5

About tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 52500324) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID52500324
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Nametert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)N[C@H](CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C22H33N3O4S/c1-15(26)23-16(19-10-7-13-30-19)14-20(27)24-11-5-8-17(24)18-9-6-12-25(18)21(28)29-22(2,3)4/h7,10,13,16-18H,5-6,8-9,11-12,14H2,1-4H3,(H,23,26)/t16-,17-,18+/m1/s1
InChIKeyDPAMMKGSFOJVOU-KURKYZTESA-N
XLogP3.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-3-oxo-3-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 95124338
N-[(1S)-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 95569624
tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 103782677
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 51311903
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 43422177
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
N-[3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-1-thiophen-2-ylpropyl]acetamide
CID 46575997
N-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 63079022
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 125118766
N-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 42931938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate (CID 52500324) is tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate is CC(=O)N[C@H](CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DPAMMKGSFOJVOU-KURKYZTESA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-15(26)23-16(19-10-7-13-30-19)14-20(27)24-11-5-8-17(24)18-9-6-12-25(18)21(28)29-22(2,3)4/h7,10,13,16-18H,5-6,8-9,11-12,14H2,1-4H3,(H,23,26)/t16-,17-,18+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 435.59 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-1-[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52500324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).