(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride

C22H28ClN3O2 — CID 119303616

IUPAC(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H27N3O2.ClH/c23-20(16-18-6-2-1-3-7-18)22(27)24-19-11-8-17(9-12-19)10-13-21(26)25-14-4-5-15-25;/h1-3,6-9,11-12,20H,4-5,10,13-16,23H2,(H,24,27);1H/t20-;/m0./s1
InChIKeyZZENBJAZWNOTPN-BDQAORGHSA-N
MW401.94 g/mol
LogP3.17
Rot. Bonds7

About (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119303616) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride
PubChem CID119303616
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H27N3O2.ClH/c23-20(16-18-6-2-1-3-7-18)22(27)24-19-11-8-17(9-12-19)10-13-21(26)25-14-4-5-15-25;/h1-3,6-9,11-12,20H,4-5,10,13-16,23H2,(H,24,27);1H/t20-;/m0./s1
InChIKeyZZENBJAZWNOTPN-BDQAORGHSA-N
XLogP3.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-2-phenylacetamide;hydrochloride
CID 119303626
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(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
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(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
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1-[[4-[(2-amino-3-phenylpropanoyl)amino]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119872112
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride (CID 119303616) is (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(CCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is ZZENBJAZWNOTPN-BDQAORGHSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c23-20(16-18-6-2-1-3-7-18)22(27)24-19-11-8-17(9-12-19)10-13-21(26)25-14-4-5-15-25;/h1-3,6-9,11-12,20H,4-5,10,13-16,23H2,(H,24,27);1H/t20-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119303616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).