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

C22H31ClN4O4 — CID 10742217

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
InChIKeyFWIBHIYGJBNQCZ-FXAWDEMLSA-N
MW450.97 g/mol
LogP1.72
Rot. Bonds8

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

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 10742217) has the molecular formula C22H31ClN4O4 and a molecular weight of 450.97 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID10742217
Molecular FormulaC22H31ClN4O4
Molecular Weight450.97 g/mol
Exact Mass450.20
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1
InChIKeyFWIBHIYGJBNQCZ-FXAWDEMLSA-N
XLogP1.72
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (CID 10742217) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FWIBHIYGJBNQCZ-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H31ClN4O4/c23-16-8-9-18(31-13-19(24)28)15(11-16)12-26-21(29)17-7-4-10-27(17)22(30)20(25)14-5-2-1-3-6-14/h8-9,11,14,17,20H,1-7,10,12-13,25H2,(H2,24,28)(H,26,29)/t17-,20+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10742217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).