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

C20H27Cl2N3O2 — CID 10669349

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIInChI=1S/C20H27Cl2N3O2/c21-15-8-9-16(22)14(11-15)12-24-19(26)17-7-4-10-25(17)20(27)18(23)13-5-2-1-3-6-13/h8-9,11,13,17-18H,1-7,10,12,23H2,(H,24,26)/t17-,18+/m0/s1
InChIKeyIKGYVUZSXPRLMO-ZWKOTPCHSA-N
MW412.36 g/mol
LogP3.51
Rot. Bonds5

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

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10669349) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10669349
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIInChI=1S/C20H27Cl2N3O2/c21-15-8-9-16(22)14(11-15)12-24-19(26)17-7-4-10-25(17)20(27)18(23)13-5-2-1-3-6-13/h8-9,11,13,17-18H,1-7,10,12,23H2,(H,24,26)/t17-,18+/m0/s1
InChIKeyIKGYVUZSXPRLMO-ZWKOTPCHSA-N
XLogP3.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 10669349) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IKGYVUZSXPRLMO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c21-15-8-9-16(22)14(11-15)12-24-19(26)17-7-4-10-25(17)20(27)18(23)13-5-2-1-3-6-13/h8-9,11,13,17-18H,1-7,10,12,23H2,(H,24,26)/t17-,18+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 412.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10669349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).