(2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone

C20H25N3O2S — CID 10451878

IUPAC(2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESN[C@H](C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C20H25N3O2S/c21-17(13-7-2-1-3-8-13)20(25)23-12-6-10-15(23)18(24)19-22-14-9-4-5-11-16(14)26-19/h4-5,9,11,13,15,17H,1-3,6-8,10,12,21H2/t15-,17-/m0/s1
InChIKeyBOGRGBJASHXDLV-RDJZCZTQSA-N
MW371.51 g/mol
LogP3.38
Rot. Bonds4

About (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone

(2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone (PubChem CID 10451878) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone
PubChem CID10451878
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone
SMILESN[C@H](C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1)C1CCCCC1
InChIInChI=1S/C20H25N3O2S/c21-17(13-7-2-1-3-8-13)20(25)23-12-6-10-15(23)18(24)19-22-14-9-4-5-11-16(14)26-19/h4-5,9,11,13,15,17H,1-3,6-8,10,12,21H2/t15-,17-/m0/s1
InChIKeyBOGRGBJASHXDLV-RDJZCZTQSA-N
XLogP3.38
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11444632
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Ms-QFR-Kbt
CID 135169285
Rwj-51084
CID 5289320
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-(4-carbamimidoylphenyl)-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11227031
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 11365611
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
2-{[(2R)-1-[(2S)-2-{[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino}acetic acid
CID 23646586
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone (CID 10451878) is (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone is N[C@H](C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone?
The InChIKey is BOGRGBJASHXDLV-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H25N3O2S/c21-17(13-7-2-1-3-8-13)20(25)23-12-6-10-15(23)18(24)19-22-14-9-4-5-11-16(14)26-19/h4-5,9,11,13,15,17H,1-3,6-8,10,12,21H2/t15-,17-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone?
(2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone has a molecular weight of 371.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(1,3-benzothiazole-2-carbonyl)pyrrolidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 10451878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).