(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

C22H28ClN5O2 — CID 174455746

IUPAC(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NN=Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N5O2.ClH/c23-19(13-16-5-2-1-3-6-16)22(29)27-12-4-7-20(27)21(28)25-14-17-8-10-18(11-9-17)15-26-24;/h1-3,5-6,8-11,15,19-20H,4,7,12-14,23-24H2,(H,25,28);1H/t19?,20-;/m0./s1
InChIKeyTZVGKXBTOUPHGQ-XSAAWUBDSA-N
MW429.95 g/mol
LogP1.58
Rot. Bonds7

About (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 174455746) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID174455746
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.NN=Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N5O2.ClH/c23-19(13-16-5-2-1-3-6-16)22(29)27-12-4-7-20(27)21(28)25-14-17-8-10-18(11-9-17)15-26-24;/h1-3,5-6,8-11,15,19-20H,4,7,12-14,23-24H2,(H,25,28);1H/t19?,20-;/m0./s1
InChIKeyTZVGKXBTOUPHGQ-XSAAWUBDSA-N
XLogP1.58
TPSA113.81 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 ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70004063
(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 41076113
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18232113
(2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10222332
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[[2-(tetrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 70115634
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 174455746) is (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is Cl.NN=Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is TZVGKXBTOUPHGQ-XSAAWUBDSA-N. The full InChI is InChI=1S/C22H27N5O2.ClH/c23-19(13-16-5-2-1-3-6-16)22(29)27-12-4-7-20(27)21(28)25-14-17-8-10-18(11-9-17)15-26-24;/h1-3,5-6,8-11,15,19-20H,4,7,12-14,23-24H2,(H,25,28);1H/t19?,20-;/m0./s1.
What are the key properties of (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-phenylpropanoyl)-N-[(4-methanehydrazonoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 174455746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).