(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide

C23H28ClN3O3 — CID 70070113

IUPAC(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC[C@](O)(C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CCN)c1ccccc1
InChIInChI=1S/C23H28ClN3O3/c1-23(30,18-6-3-2-4-7-18)22(29)26-21(28)20-8-5-13-27(20)15-17-14-19(24)10-9-16(17)11-12-25/h2-4,6-7,9-10,14,20,30H,5,8,11-13,15,25H2,1H3,(H,26,28,29)/t20-,23+/m0/s1
InChIKeyFFKMBIDHOAUHFX-NZQKXSOJSA-N
MW429.95 g/mol
LogP2.36
Rot. Bonds7

About (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 70070113) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID70070113
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC[C@](O)(C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CCN)c1ccccc1
InChIInChI=1S/C23H28ClN3O3/c1-23(30,18-6-3-2-4-7-18)22(29)26-21(28)20-8-5-13-27(20)15-17-14-19(24)10-9-16(17)11-12-25/h2-4,6-7,9-10,14,20,30H,5,8,11-13,15,25H2,1H3,(H,26,28,29)/t20-,23+/m0/s1
InChIKeyFFKMBIDHOAUHFX-NZQKXSOJSA-N
XLogP2.36
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 70070113) is (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide is C[C@](O)(C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CCN)c1ccccc1.
What is the InChIKey of (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is FFKMBIDHOAUHFX-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-23(30,18-6-3-2-4-7-18)22(29)26-21(28)20-8-5-13-27(20)15-17-14-19(24)10-9-16(17)11-12-25/h2-4,6-7,9-10,14,20,30H,5,8,11-13,15,25H2,1H3,(H,26,28,29)/t20-,23+/m0/s1.
What are the key properties of (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70070113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).