ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate

C24H34ClN3O5 — CID 10648377

IUPACethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1
InChIKeyHFQWGEWYWALPSY-SIKLNZKXSA-N
MW480.01 g/mol
LogP2.80
Rot. Bonds9

About ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate

ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate (PubChem CID 10648377) has the molecular formula C24H34ClN3O5 and a molecular weight of 480.01 g/mol. Its IUPAC name is ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate
PubChem CID10648377
Molecular FormulaC24H34ClN3O5
Molecular Weight480.01 g/mol
Exact Mass479.22
IUPAC Nameethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1
InChIKeyHFQWGEWYWALPSY-SIKLNZKXSA-N
XLogP2.80
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate (CID 10648377) is ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate is CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1.
What is the InChIKey of ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate?
The InChIKey is HFQWGEWYWALPSY-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H34ClN3O5/c1-2-32-21(29)15-33-20-11-10-18(25)13-17(20)14-27-23(30)19-9-6-12-28(19)24(31)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)/t19-,22+/m0/s1.
What are the key properties of ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate?
ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate has a molecular weight of 480.01 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[[(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]pyrrolidine-2-carbonyl]amino]methyl]-4-chlorophenoxy]acetate is sourced from PubChem (CID 10648377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).