[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C18H25N3O5S — CID 69037180

IUPAC[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESN[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N3O5S/c19-13-6-7-16(21-9-8-15(17(21)22)20-18(23)24)12(10-13)11-27(25,26)14-4-2-1-3-5-14/h1-5,12-13,15-16,20H,6-11,19H2,(H,23,24)/t12-,13-,15+,16+/m1/s1
InChIKeyCDRLUGNUTAMZJT-VDERGJSUSA-N
MW395.48 g/mol
LogP0.82
Rot. Bonds5

About [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 69037180) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID69037180
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESN[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H25N3O5S/c19-13-6-7-16(21-9-8-15(17(21)22)20-18(23)24)12(10-13)11-27(25,26)14-4-2-1-3-5-14/h1-5,12-13,15-16,20H,6-11,19H2,(H,23,24)/t12-,13-,15+,16+/m1/s1
InChIKeyCDRLUGNUTAMZJT-VDERGJSUSA-N
XLogP0.82
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-[(1S,2S,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68766942
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-chlorobenzamide
CID 69036988
[1-[(1S,2R,4R)-4-amino-2-[(1S)-1-hydroxypropyl]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68770798
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
CID 69039154
1-[(1S,2S)-2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
CID 69034064
1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
CID 69487116
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-phenyl-1H-imidazole-5-carboxamide
CID 91203686
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide
CID 90943369

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 69037180) is [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is N[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is CDRLUGNUTAMZJT-VDERGJSUSA-N. The full InChI is InChI=1S/C18H25N3O5S/c19-13-6-7-16(21-9-8-15(17(21)22)20-18(23)24)12(10-13)11-27(25,26)14-4-2-1-3-5-14/h1-5,12-13,15-16,20H,6-11,19H2,(H,23,24)/t12-,13-,15+,16+/m1/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 395.48 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 69037180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).