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

C29H40N6O6S — CID 67673189

IUPAC[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]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)C2CCCCC2)C1
InChIInChI=1S/C29H40N6O6S/c1-19(28(38)41-23-12-7-15-34(18-23)29(31)32)35(22-10-3-2-4-11-22)27(37)25(17-26(30)36)33-42(39,40)24-14-13-20-8-5-6-9-21(20)16-24/h5-6,8-9,13-14,16,19,22-23,25,33H,2-4,7,10-12,15,17-18H2,1H3,(H2,30,36)(H3,31,32)/t19?,23-,25-/m0/s1
InChIKeyFPHXEXQQAFRVEW-DTFKUICFSA-N
MW600.74 g/mol
LogP1.81
Rot. Bonds10

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

[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate (PubChem CID 67673189) has the molecular formula C29H40N6O6S and a molecular weight of 600.74 g/mol. Its IUPAC name is [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate.

Molecular Properties

Compound Name[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate
PubChem CID67673189
Molecular FormulaC29H40N6O6S
Molecular Weight600.74 g/mol
Exact Mass600.27
IUPAC Name[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]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)C2CCCCC2)C1
InChIInChI=1S/C29H40N6O6S/c1-19(28(38)41-23-12-7-15-34(18-23)29(31)32)35(22-10-3-2-4-11-22)27(37)25(17-26(30)36)33-42(39,40)24-14-13-20-8-5-6-9-21(20)16-24/h5-6,8-9,13-14,16,19,22-23,25,33H,2-4,7,10-12,15,17-18H2,1H3,(H2,30,36)(H3,31,32)/t19?,23-,25-/m0/s1
InChIKeyFPHXEXQQAFRVEW-DTFKUICFSA-N
XLogP1.81
TPSA188.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 51.81
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]-cyclohexylamino]propanoate?
The IUPAC name of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate (CID 67673189) is [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate.
What is the SMILES notation for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate?
The canonical SMILES for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]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)C2CCCCC2)C1.
What is the InChIKey of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate?
The InChIKey is FPHXEXQQAFRVEW-DTFKUICFSA-N. The full InChI is InChI=1S/C29H40N6O6S/c1-19(28(38)41-23-12-7-15-34(18-23)29(31)32)35(22-10-3-2-4-11-22)27(37)25(17-26(30)36)33-42(39,40)24-14-13-20-8-5-6-9-21(20)16-24/h5-6,8-9,13-14,16,19,22-23,25,33H,2-4,7,10-12,15,17-18H2,1H3,(H2,30,36)(H3,31,32)/t19?,23-,25-/m0/s1.
What are the key properties of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate?
[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate has a molecular weight of 600.74 g/mol, XLogP of 1.81, 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]-cyclohexylamino]propanoate is sourced from PubChem (CID 67673189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).