1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride

C23H31Cl2N5O2 — CID 153286611

IUPAC1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)N2CC(c3ccc(C)cc3)CC2C(N)=O)cc1
InChIInChI=1S/C23H29N5O2.2ClH/c1-14-3-7-17(8-4-14)19-11-20(22(26)29)28(13-19)15(2)23(30)27-12-16-5-9-18(10-6-16)21(24)25;;/h3-10,15,19-20H,11-13H2,1-2H3,(H3,24,25)(H2,26,29)(H,27,30);2*1H/t15-,19?,20?;;/m0../s1
InChIKeyZWPUYQMVJIXPFJ-UCAPEDMGSA-N
MW480.44 g/mol
LogP2.47
Rot. Bonds7

About 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride

1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 153286611) has the molecular formula C23H31Cl2N5O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID153286611
Molecular FormulaC23H31Cl2N5O2
Molecular Weight480.44 g/mol
Exact Mass479.19
IUPAC Name1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)N2CC(c3ccc(C)cc3)CC2C(N)=O)cc1
InChIInChI=1S/C23H29N5O2.2ClH/c1-14-3-7-17(8-4-14)19-11-20(22(26)29)28(13-19)15(2)23(30)27-12-16-5-9-18(10-6-16)21(24)25;;/h3-10,15,19-20H,11-13H2,1-2H3,(H3,24,25)(H2,26,29)(H,27,30);2*1H/t15-,19?,20?;;/m0../s1
InChIKeyZWPUYQMVJIXPFJ-UCAPEDMGSA-N
XLogP2.47
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.47
H-Bond Donors ≤ 54
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-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301
1-[(2S)-1-(imidazo[1,2-a]pyridin-7-ylmethylamino)-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286623
4-[[1-(4-methylphenyl)ethenylamino]methyl]benzenecarboximidamide
CID 170072925
1-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 153287124
1-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 153286845
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
CID 156653824
(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
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
CID 156751054
N-[(4-methylphenyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 86993654
(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118736284
(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
CID 158810034

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride (CID 153286611) is 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)N2CC(c3ccc(C)cc3)CC2C(N)=O)cc1.
What is the InChIKey of 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is ZWPUYQMVJIXPFJ-UCAPEDMGSA-N. The full InChI is InChI=1S/C23H29N5O2.2ClH/c1-14-3-7-17(8-4-14)19-11-20(22(26)29)28(13-19)15(2)23(30)27-12-16-5-9-18(10-6-16)21(24)25;;/h3-10,15,19-20H,11-13H2,1-2H3,(H3,24,25)(H2,26,29)(H,27,30);2*1H/t15-,19?,20?;;/m0../s1.
What are the key properties of 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride?
1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 480.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 153286611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).