N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide

C22H26ClN3O2 — CID 45268323

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O2/c23-18-9-4-6-16(12-18)13-19(24)14-21(27)26-11-5-10-20(26)15-25-22(28)17-7-2-1-3-8-17/h1-4,6-9,12,19-20H,5,10-11,13-15,24H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyALAFJMHATDEUOL-UXHICEINSA-N
MW399.92 g/mol
LogP3.02
Rot. Bonds7

About N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide

N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 45268323) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID45268323
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIInChI=1S/C22H26ClN3O2/c23-18-9-4-6-16(12-18)13-19(24)14-21(27)26-11-5-10-20(26)15-25-22(28)17-7-2-1-3-8-17/h1-4,6-9,12,19-20H,5,10-11,13-15,24H2,(H,25,28)/t19-,20+/m1/s1
InChIKeyALAFJMHATDEUOL-UXHICEINSA-N
XLogP3.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide (CID 45268323) is N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide is N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1cccc(Cl)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is ALAFJMHATDEUOL-UXHICEINSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-18-9-4-6-16(12-18)13-19(24)14-21(27)26-11-5-10-20(26)15-25-22(28)17-7-2-1-3-8-17/h1-4,6-9,12,19-20H,5,10-11,13-15,24H2,(H,25,28)/t19-,20+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 399.92 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 45268323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).