(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride

C24H33Cl2N5O2 — CID 156653824

IUPAC(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CCN2)cc1
InChIInChI=1S/C24H31N5O2.2ClH/c1-15-4-3-5-19(12-15)20-10-11-27-21(13-20)24(31)29-16(2)23(30)28-14-17-6-8-18(9-7-17)22(25)26;;/h3-9,12,16,20-21,27H,10-11,13-14H2,1-2H3,(H3,25,26)(H,28,30)(H,29,31);2*1H/t16-,20+,21+;;/m0../s1
InChIKeySHFARUDMQBIEAF-ZDDDRALKSA-N
MW494.47 g/mol
LogP2.78
Rot. Bonds7

About (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride

(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride (PubChem CID 156653824) has the molecular formula C24H33Cl2N5O2 and a molecular weight of 494.47 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
PubChem CID156653824
Molecular FormulaC24H33Cl2N5O2
Molecular Weight494.47 g/mol
Exact Mass493.20
IUPAC Name(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CCN2)cc1
InChIInChI=1S/C24H31N5O2.2ClH/c1-15-4-3-5-19(12-15)20-10-11-27-21(13-20)24(31)29-16(2)23(30)28-14-17-6-8-18(9-7-17)22(25)26;;/h3-9,12,16,20-21,27H,10-11,13-14H2,1-2H3,(H3,25,26)(H,28,30)(H,29,31);2*1H/t16-,20+,21+;;/m0../s1
InChIKeySHFARUDMQBIEAF-ZDDDRALKSA-N
XLogP2.78
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 156653749
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301
benzyl N-[4-[[[(2S)-2-[[(1R,3R)-3-(3-methylphenyl)cyclopentanecarbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate;benzyl N-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]benzenecarboximidoyl]carbamate
CID 162072807
benzyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-(3-methylphenyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159529924
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(2R,4S)-4-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidin-2-yl]acetyl]amino]propanamide
CID 156851410
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 175306405
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 172867851
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
CID 44587316
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride (CID 156653824) is (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@H](c3cccc(C)c3)CCN2)cc1.
What is the InChIKey of (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride?
The InChIKey is SHFARUDMQBIEAF-ZDDDRALKSA-N. The full InChI is InChI=1S/C24H31N5O2.2ClH/c1-15-4-3-5-19(12-15)20-10-11-27-21(13-20)24(31)29-16(2)23(30)28-14-17-6-8-18(9-7-17)22(25)26;;/h3-9,12,16,20-21,27H,10-11,13-14H2,1-2H3,(H3,25,26)(H,28,30)(H,29,31);2*1H/t16-,20+,21+;;/m0../s1.
What are the key properties of (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride?
(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride has a molecular weight of 494.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 156653824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).