[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate

C26H34N6O6S — CID 67572712

IUPAC[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate
SMILES[H]/N=C(\N)N1CCC[C@H](OC(=O)C(C)N(C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C2CC2)C1
InChIInChI=1S/C26H34N6O6S/c1-16(25(35)38-20-7-4-12-31(15-20)26(28)29)32(19-9-10-19)24(34)22(14-23(27)33)30-39(36,37)21-11-8-17-5-2-3-6-18(17)13-21/h2-3,5-6,8,11,13,16,19-20,22,30H,4,7,9-10,12,14-15H2,1H3,(H2,27,33)(H3,28,29)/t16?,20-,22-/m0/s1
InChIKeyIDYVWWQKIIWWHG-OIGSQQCRSA-N
MW558.66 g/mol
LogP0.64
Rot. Bonds10

About [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate

[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate (PubChem CID 67572712) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate.

Molecular Properties

Compound Name[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate
PubChem CID67572712
Molecular FormulaC26H34N6O6S
Molecular Weight558.66 g/mol
Exact Mass558.23
IUPAC Name[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate
SMILES[H]/N=C(\N)N1CCC[C@H](OC(=O)C(C)N(C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C2CC2)C1
InChIInChI=1S/C26H34N6O6S/c1-16(25(35)38-20-7-4-12-31(15-20)26(28)29)32(19-9-10-19)24(34)22(14-23(27)33)30-39(36,37)21-11-8-17-5-2-3-6-18(17)13-21/h2-3,5-6,8,11,13,16,19-20,22,30H,4,7,9-10,12,14-15H2,1H3,(H2,27,33)(H3,28,29)/t16?,20-,22-/m0/s1
InChIKeyIDYVWWQKIIWWHG-OIGSQQCRSA-N
XLogP0.64
TPSA188.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate?
The IUPAC name of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate (CID 67572712) is [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate.
What is the SMILES notation for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate?
The canonical SMILES for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate is [H]/N=C(\N)N1CCC[C@H](OC(=O)C(C)N(C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C2CC2)C1.
What is the InChIKey of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate?
The InChIKey is IDYVWWQKIIWWHG-OIGSQQCRSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-16(25(35)38-20-7-4-12-31(15-20)26(28)29)32(19-9-10-19)24(34)22(14-23(27)33)30-39(36,37)21-11-8-17-5-2-3-6-18(17)13-21/h2-3,5-6,8,11,13,16,19-20,22,30H,4,7,9-10,12,14-15H2,1H3,(H2,27,33)(H3,28,29)/t16?,20-,22-/m0/s1.
What are the key properties of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate?
[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate has a molecular weight of 558.66 g/mol, XLogP of 0.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate is sourced from PubChem (CID 67572712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).