(2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride

C18H30Cl2N4O2 — CID 90665025

IUPAC(2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCC(Cc1ccccc1)(NC(=O)[C@@H]1CCCN1)C(=O)NCCCN.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-18(17(24)21-12-6-10-19,13-14-7-3-2-4-8-14)22-16(23)15-9-5-11-20-15;;/h2-4,7-8,15,20H,5-6,9-13,19H2,1H3,(H,21,24)(H,22,23);2*1H/t15-,18?;;/m0../s1
InChIKeyPYIQGZLOKLESQF-DOPMPYFGSA-N
MW405.37 g/mol
LogP1.16
Rot. Bonds8

About (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 90665025) has the molecular formula C18H30Cl2N4O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID90665025
Molecular FormulaC18H30Cl2N4O2
Molecular Weight405.37 g/mol
Exact Mass404.17
IUPAC Name(2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCC(Cc1ccccc1)(NC(=O)[C@@H]1CCCN1)C(=O)NCCCN.Cl.Cl
InChIInChI=1S/C18H28N4O2.2ClH/c1-18(17(24)21-12-6-10-19,13-14-7-3-2-4-8-14)22-16(23)15-9-5-11-20-15;;/h2-4,7-8,15,20H,5-6,9-13,19H2,1H3,(H,21,24)(H,22,23);2*1H/t15-,18?;;/m0../s1
InChIKeyPYIQGZLOKLESQF-DOPMPYFGSA-N
XLogP1.16
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 14234527
2-phenyl-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 103870867
N-(3-phenoxypropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119274134
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
2-phenyl-2-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913849
(2R)-N-(3-anilinopropyl)piperidine-2-carboxamide
CID 119867761
(2R)-N-(2-methyl-2-phenylpropyl)piperidine-2-carboxamide;hydrochloride
CID 119724295
N-[3-(4-chlorophenyl)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119312582
N-(1-hydroxy-2-phenylpropan-2-yl)piperidine-2-carboxamide
CID 105058124
N'-benzylpyrrolidine-2-carbohydrazide
CID 130007921
N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119318990
(2S)-N-(2-methyl-2-phenylpropyl)piperidine-2-carboxamide
CID 93398876

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride (CID 90665025) is (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride is CC(Cc1ccccc1)(NC(=O)[C@@H]1CCCN1)C(=O)NCCCN.Cl.Cl.
What is the InChIKey of (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is PYIQGZLOKLESQF-DOPMPYFGSA-N. The full InChI is InChI=1S/C18H28N4O2.2ClH/c1-18(17(24)21-12-6-10-19,13-14-7-3-2-4-8-14)22-16(23)15-9-5-11-20-15;;/h2-4,7-8,15,20H,5-6,9-13,19H2,1H3,(H,21,24)(H,22,23);2*1H/t15-,18?;;/m0../s1.
What are the key properties of (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 405.37 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(3-aminopropylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 90665025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).