N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide

C29H36N6O4S — CID 102304009

IUPACN-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
SMILES[H]/N=C(\N)c1ccc(C[C@@H](NC(=O)CNCCNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H36N6O4S/c30-28(31)23-10-8-21(9-11-23)18-26(29(37)35-16-4-1-5-17-35)34-27(36)20-32-14-15-33-40(38,39)25-13-12-22-6-2-3-7-24(22)19-25/h2-3,6-13,19,26,32-33H,1,4-5,14-18,20H2,(H3,30,31)(H,34,36)/t26-/m1/s1
InChIKeyHVKKRXYOPKHLEH-AREMUKBSSA-N
MW564.71 g/mol
LogP1.73
Rot. Bonds12

About N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide

N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide (PubChem CID 102304009) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
PubChem CID102304009
Molecular FormulaC29H36N6O4S
Molecular Weight564.71 g/mol
Exact Mass564.25
IUPAC NameN-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide
SMILES[H]/N=C(\N)c1ccc(C[C@@H](NC(=O)CNCCNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H36N6O4S/c30-28(31)23-10-8-21(9-11-23)18-26(29(37)35-16-4-1-5-17-35)34-27(36)20-32-14-15-33-40(38,39)25-13-12-22-6-2-3-7-24(22)19-25/h2-3,6-13,19,26,32-33H,1,4-5,14-18,20H2,(H3,30,31)(H,34,36)/t26-/m1/s1
InChIKeyHVKKRXYOPKHLEH-AREMUKBSSA-N
XLogP1.73
TPSA157.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
N-carbamimidoyl-2-(naphthalen-2-ylsulfonylamino)-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 18643772
3-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 8573229
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
CID 10255279
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide?
The IUPAC name of N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide (CID 102304009) is N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide.
What is the SMILES notation for N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide?
The canonical SMILES for N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide is [H]/N=C(\N)c1ccc(C[C@@H](NC(=O)CNCCNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide?
The InChIKey is HVKKRXYOPKHLEH-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N6O4S/c30-28(31)23-10-8-21(9-11-23)18-26(29(37)35-16-4-1-5-17-35)34-27(36)20-32-14-15-33-40(38,39)25-13-12-22-6-2-3-7-24(22)19-25/h2-3,6-13,19,26,32-33H,1,4-5,14-18,20H2,(H3,30,31)(H,34,36)/t26-/m1/s1.
What are the key properties of N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide?
N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide has a molecular weight of 564.71 g/mol, XLogP of 1.73, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[2-(naphthalen-2-ylsulfonylamino)ethylamino]acetamide is sourced from PubChem (CID 102304009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).