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

C18H33N3O5S — CID 68766747

IUPAC[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O
InChIInChI=1S/C18H33N3O5S/c1-5-27(25,26)11-13-10-14(20(4)12(2)3)6-7-16(13)21-9-8-15(17(21)22)19-18(23)24/h12-16,19H,5-11H2,1-4H3,(H,23,24)/t13-,14+,15-,16-/m0/s1
InChIKeyIWIQZMSJCYZYQU-FZKCQIBNSA-N
MW403.55 g/mol
LogP1.17
Rot. Bonds7

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

[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68766747) has the molecular formula C18H33N3O5S and a molecular weight of 403.55 g/mol. Its IUPAC name is [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68766747
Molecular FormulaC18H33N3O5S
Molecular Weight403.55 g/mol
Exact Mass403.21
IUPAC Name[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O
InChIInChI=1S/C18H33N3O5S/c1-5-27(25,26)11-13-10-14(20(4)12(2)3)6-7-16(13)21-9-8-15(17(21)22)19-18(23)24/h12-16,19H,5-11H2,1-4H3,(H,23,24)/t13-,14+,15-,16-/m0/s1
InChIKeyIWIQZMSJCYZYQU-FZKCQIBNSA-N
XLogP1.17
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68766747) is [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)O)C1=O.
What is the InChIKey of [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is IWIQZMSJCYZYQU-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H33N3O5S/c1-5-27(25,26)11-13-10-14(20(4)12(2)3)6-7-16(13)21-9-8-15(17(21)22)19-18(23)24/h12-16,19H,5-11H2,1-4H3,(H,23,24)/t13-,14+,15-,16-/m0/s1.
What are the key properties of [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 403.55 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68766747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).