2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid

C21H36N6O5 — CID 67746114

IUPAC2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NC(=O)CCCC)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C21H36N6O5/c1-3-4-7-17(28)24-16(20(32)27(13-19(30)31)14-8-9-14)11-18(29)25(2)15-6-5-10-26(12-15)21(22)23/h14-16H,3-13H2,1-2H3,(H3,22,23)(H,24,28)(H,30,31)/t15-,16-/m0/s1
InChIKeyWBOVFCWKCSJSOD-HOTGVXAUSA-N
MW452.56 g/mol
LogP-0.06
Rot. Bonds11

About 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid (PubChem CID 67746114) has the molecular formula C21H36N6O5 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
PubChem CID67746114
Molecular FormulaC21H36N6O5
Molecular Weight452.56 g/mol
Exact Mass452.27
IUPAC Name2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NC(=O)CCCC)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C21H36N6O5/c1-3-4-7-17(28)24-16(20(32)27(13-19(30)31)14-8-9-14)11-18(29)25(2)15-6-5-10-26(12-15)21(22)23/h14-16H,3-13H2,1-2H3,(H3,22,23)(H,24,28)(H,30,31)/t15-,16-/m0/s1
InChIKeyWBOVFCWKCSJSOD-HOTGVXAUSA-N
XLogP-0.06
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 5-0.06
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'}

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Related Compounds

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746288
ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoate
CID 67746339
ethyl 3-[[(2S)-2-amino-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxobutanoyl]-butylamino]propanoate;dihydrochloride
CID 67746062
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746119
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
CID 70050268
2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746073
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
CID 70077705
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746195
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 89022836

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid (CID 67746114) is 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid is [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NC(=O)CCCC)C(=O)N(CC(=O)O)C2CC2)C1.
What is the InChIKey of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid?
The InChIKey is WBOVFCWKCSJSOD-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H36N6O5/c1-3-4-7-17(28)24-16(20(32)27(13-19(30)31)14-8-9-14)11-18(29)25(2)15-6-5-10-26(12-15)21(22)23/h14-16H,3-13H2,1-2H3,(H3,22,23)(H,24,28)(H,30,31)/t15-,16-/m0/s1.
What are the key properties of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid?
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid has a molecular weight of 452.56 g/mol, XLogP of -0.06, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 67746114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).