2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid

C22H38N6O5 — CID 67746288

IUPAC2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NC(=O)CCCCC)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C22H38N6O5/c1-3-4-5-8-18(29)25-17(21(33)28(14-20(31)32)15-9-10-15)12-19(30)26(2)16-7-6-11-27(13-16)22(23)24/h15-17H,3-14H2,1-2H3,(H3,23,24)(H,25,29)(H,31,32)/t16-,17-/m0/s1
InChIKeyIWSAYXRZIQTEGG-IRXDYDNUSA-N
MW466.58 g/mol
LogP0.33
Rot. Bonds12

About 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid (PubChem CID 67746288) has the molecular formula C22H38N6O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
PubChem CID67746288
Molecular FormulaC22H38N6O5
Molecular Weight466.58 g/mol
Exact Mass466.29
IUPAC Name2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NC(=O)CCCCC)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C22H38N6O5/c1-3-4-5-8-18(29)25-17(21(33)28(14-20(31)32)15-9-10-15)12-19(30)26(2)16-7-6-11-27(13-16)22(23)24/h15-17H,3-14H2,1-2H3,(H3,23,24)(H,25,29)(H,31,32)/t16-,17-/m0/s1
InChIKeyIWSAYXRZIQTEGG-IRXDYDNUSA-N
XLogP0.33
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
CID 67746114
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-[[(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
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746119
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 70048511
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
CID 70077705
2-[cyclopropyl(nonanoyl)amino]acetic acid
CID 54945844
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid (CID 67746288) is 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid is [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C[C@H](NC(=O)CCCCC)C(=O)N(CC(=O)O)C2CC2)C1.
What is the InChIKey of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid?
The InChIKey is IWSAYXRZIQTEGG-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H38N6O5/c1-3-4-5-8-18(29)25-17(21(33)28(14-20(31)32)15-9-10-15)12-19(30)26(2)16-7-6-11-27(13-16)22(23)24/h15-17H,3-14H2,1-2H3,(H3,23,24)(H,25,29)(H,31,32)/t16-,17-/m0/s1.
What are the key properties of 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid?
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 0.33, 12 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]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 67746288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).