(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride

C22H30Cl2N5O2S+ — CID 87937888

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1CCC[N+]1(Cc1cc(Cl)ccc1-c1cnsn1)C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C22H28ClN5O2S.ClH/c23-16-8-9-17(18-12-26-31-27-18)15(11-16)13-28(10-4-7-19(28)21(25)29)22(30)20(24)14-5-2-1-3-6-14;/h8-9,11-12,14,19-20H,1-7,10,13,24H2,(H-,25,29);1H/p+1/t19-,20+,28?;/m0./s1
InChIKeyGKNAWCHUKRLOOX-XTWHZECNSA-O
MW499.49 g/mol
LogP3.68
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride (PubChem CID 87937888) has the molecular formula C22H30Cl2N5O2S+ and a molecular weight of 499.49 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride
PubChem CID87937888
Molecular FormulaC22H30Cl2N5O2S+
Molecular Weight499.49 g/mol
Exact Mass498.15
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@@H]1CCC[N+]1(Cc1cc(Cl)ccc1-c1cnsn1)C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C22H28ClN5O2S.ClH/c23-16-8-9-17(18-12-26-31-27-18)15(11-16)13-28(10-4-7-19(28)21(25)29)22(30)20(24)14-5-2-1-3-6-14;/h8-9,11-12,14,19-20H,1-7,10,13,24H2,(H-,25,29);1H/p+1/t19-,20+,28?;/m0./s1
InChIKeyGKNAWCHUKRLOOX-XTWHZECNSA-O
XLogP3.68
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride (CID 87937888) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride is Cl.NC(=O)[C@@H]1CCC[N+]1(Cc1cc(Cl)ccc1-c1cnsn1)C(=O)[C@H](N)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride?
The InChIKey is GKNAWCHUKRLOOX-XTWHZECNSA-O. The full InChI is InChI=1S/C22H28ClN5O2S.ClH/c23-16-8-9-17(18-12-26-31-27-18)15(11-16)13-28(10-4-7-19(28)21(25)29)22(30)20(24)14-5-2-1-3-6-14;/h8-9,11-12,14,19-20H,1-7,10,13,24H2,(H-,25,29);1H/p+1/t19-,20+,28?;/m0./s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride has a molecular weight of 499.49 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[5-chloro-2-(1,2,5-thiadiazol-3-yl)phenyl]methyl]pyrrolidin-1-ium-2-carboxamide;hydrochloride is sourced from PubChem (CID 87937888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).