(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

C20H28ClN3O3 — CID 11794918

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O)C1CCCCC1
InChIInChI=1S/C20H28ClN3O3/c21-15-8-9-17(25)14(11-15)12-23-19(26)16-7-4-10-24(16)20(27)18(22)13-5-2-1-3-6-13/h8-9,11,13,16,18,25H,1-7,10,12,22H2,(H,23,26)/t16-,18+/m0/s1
InChIKeyMBORQLOGQVKOJY-FUHWJXTLSA-N
MW393.92 g/mol
LogP2.56
Rot. Bonds5

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 11794918) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID11794918
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O)C1CCCCC1
InChIInChI=1S/C20H28ClN3O3/c21-15-8-9-17(25)14(11-15)12-23-19(26)16-7-4-10-24(16)20(27)18(22)13-5-2-1-3-6-13/h8-9,11,13,16,18,25H,1-7,10,12,22H2,(H,23,26)/t16-,18+/m0/s1
InChIKeyMBORQLOGQVKOJY-FUHWJXTLSA-N
XLogP2.56
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 11794918) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is MBORQLOGQVKOJY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c21-15-8-9-17(25)14(11-15)12-23-19(26)16-7-4-10-24(16)20(27)18(22)13-5-2-1-3-6-13/h8-9,11,13,16,18,25H,1-7,10,12,22H2,(H,23,26)/t16-,18+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(5-chloro-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11794918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).