(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide

C22H34ClN4O2+ — CID 91603094

IUPAC(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C22H33ClN4O2/c1-15-6-5-11-27(15,21(28)20(25)16-7-3-2-4-8-16)22(29)26-14-18-12-19(23)10-9-17(18)13-24/h9-10,12,15-16,20H,2-8,11,13-14,24-25H2,1H3/p+1/t15-,20-,27?/m1/s1
InChIKeyIZUSEAMZXOSFCL-SCOPRFJASA-O
MW421.99 g/mol
LogP3.44
Rot. Bonds5

About (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91603094) has the molecular formula C22H34ClN4O2+ and a molecular weight of 421.99 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91603094
Molecular FormulaC22H34ClN4O2+
Molecular Weight421.99 g/mol
Exact Mass421.24
IUPAC Name(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C22H33ClN4O2/c1-15-6-5-11-27(15,21(28)20(25)16-7-3-2-4-8-16)22(29)26-14-18-12-19(23)10-9-17(18)13-24/h9-10,12,15-16,20H,2-8,11,13-14,24-25H2,1H3/p+1/t15-,20-,27?/m1/s1
InChIKeyIZUSEAMZXOSFCL-SCOPRFJASA-O
XLogP3.44
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91603094) is (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](N)C1CCCCC1.
What is the InChIKey of (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is IZUSEAMZXOSFCL-SCOPRFJASA-O. The full InChI is InChI=1S/C22H33ClN4O2/c1-15-6-5-11-27(15,21(28)20(25)16-7-3-2-4-8-16)22(29)26-14-18-12-19(23)10-9-17(18)13-24/h9-10,12,15-16,20H,2-8,11,13-14,24-25H2,1H3/p+1/t15-,20-,27?/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 421.99 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91603094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).