methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

C23H33ClN4O3 — CID 22863961

IUPACmethyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2C[C@H]3CC(NC[C@@H]4C[C@@H](CC(=O)OC)C(=O)N4)C[C@H]3C2)cc1
InChIInChI=1S/C23H32N4O3.ClH/c1-30-21(28)11-18-10-20(27-23(18)29)12-26-19-8-16-6-15(7-17(16)9-19)13-2-4-14(5-3-13)22(24)25;/h2-5,15-20,26H,6-12H2,1H3,(H3,24,25)(H,27,29);1H/t15?,16-,17+,18-,19?,20-;/m0./s1
InChIKeyLGGXLYNQLHGXFJ-UIBZWPBYSA-N
MW449.00 g/mol
LogP2.32
Rot. Bonds7

About methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22863961) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
PubChem CID22863961
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Namemethyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C2C[C@H]3CC(NC[C@@H]4C[C@@H](CC(=O)OC)C(=O)N4)C[C@H]3C2)cc1
InChIInChI=1S/C23H32N4O3.ClH/c1-30-21(28)11-18-10-20(27-23(18)29)12-26-19-8-16-6-15(7-17(16)9-19)13-2-4-14(5-3-13)22(24)25;/h2-5,15-20,26H,6-12H2,1H3,(H3,24,25)(H,27,29);1H/t15?,16-,17+,18-,19?,20-;/m0./s1
InChIKeyLGGXLYNQLHGXFJ-UIBZWPBYSA-N
XLogP2.32
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)-2-methoxyphenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22863714
methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856567
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856611
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856607
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856498
methyl 2-[(3S,5S)-5-[[[5-(4-carbamimidoylphenyl)pyrazin-2-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856613
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoyl-1-methylpyrrol-2-yl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856421
[2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 57164863
cyclohexylmethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57104907
methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
CID 22863959
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
2-(3,4-dimethoxyphenyl)ethyl 2-[(3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 70049998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (CID 22863961) is methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C2C[C@H]3CC(NC[C@@H]4C[C@@H](CC(=O)OC)C(=O)N4)C[C@H]3C2)cc1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
The InChIKey is LGGXLYNQLHGXFJ-UIBZWPBYSA-N. The full InChI is InChI=1S/C23H32N4O3.ClH/c1-30-21(28)11-18-10-20(27-23(18)29)12-26-19-8-16-6-15(7-17(16)9-19)13-2-4-14(5-3-13)22(24)25;/h2-5,15-20,26H,6-12H2,1H3,(H3,24,25)(H,27,29);1H/t15?,16-,17+,18-,19?,20-;/m0./s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?
methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 449.00 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[[(3aS,6aR)-5-(4-carbamimidoylphenyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22863961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).