(3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide

C16H28N2O4S — CID 98407795

IUPAC(3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide
SMILESCC(C)[C@H](C(=O)N1CC[C@H](C(N)=O)C1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H28N2O4S/c1-11(2)14(23(21,22)13-6-4-3-5-7-13)16(20)18-9-8-12(10-18)15(17)19/h11-14H,3-10H2,1-2H3,(H2,17,19)/t12-,14+/m0/s1
InChIKeyGCRBRWXMBARJGQ-GXTWGEPZSA-N
MW344.48 g/mol
LogP1.09
Rot. Bonds5

About (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide

(3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide (PubChem CID 98407795) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide
PubChem CID98407795
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Name(3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide
SMILESCC(C)[C@H](C(=O)N1CC[C@H](C(N)=O)C1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C16H28N2O4S/c1-11(2)14(23(21,22)13-6-4-3-5-7-13)16(20)18-9-8-12(10-18)15(17)19/h11-14H,3-10H2,1-2H3,(H2,17,19)/t12-,14+/m0/s1
InChIKeyGCRBRWXMBARJGQ-GXTWGEPZSA-N
XLogP1.09
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide (CID 98407795) is (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide is CC(C)[C@H](C(=O)N1CC[C@H](C(N)=O)C1)S(=O)(=O)C1CCCCC1.
What is the InChIKey of (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide?
The InChIKey is GCRBRWXMBARJGQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-11(2)14(23(21,22)13-6-4-3-5-7-13)16(20)18-9-8-12(10-18)15(17)19/h11-14H,3-10H2,1-2H3,(H2,17,19)/t12-,14+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide?
(3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-cyclohexylsulfonyl-3-methylbutanoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 98407795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).