[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate

C22H26N4O7S — CID 4841240

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O
InChIInChI=1S/C22H26N4O7S/c1-15(21(29)24-22(23)30)33-20(28)9-8-19(27)25-10-12-26(13-11-25)34(31,32)18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14-15H,8-13H2,1H3,(H3,23,24,29,30)
InChIKeyHXPCFEXSUSLACZ-UHFFFAOYSA-N
MW490.54 g/mol
LogP0.58
Rot. Bonds7

About [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 4841240) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
PubChem CID4841240
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O
InChIInChI=1S/C22H26N4O7S/c1-15(21(29)24-22(23)30)33-20(28)9-8-19(27)25-10-12-26(13-11-25)34(31,32)18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14-15H,8-13H2,1H3,(H3,23,24,29,30)
InChIKeyHXPCFEXSUSLACZ-UHFFFAOYSA-N
XLogP0.58
TPSA156.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(2-phenylethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24686724
[1-(Carbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 3990865
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 5154592
[1-(Carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]amino]acetate
CID 4841711
naphth-2-ylsulfonyl-Asp(OtBu)-Sar-OEt
CID 10005290
(3S)-4-morpholin-4-yl-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 10363099
Cyclopropyl 4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 20079479
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 22865958
[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoate
CID 67572712
4-[(3S)-3-(naphthalen-2-ylsulfonylamino)morpholin-4-yl]-4-oxobutanamide
CID 67651367
[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclohexylamino]propanoate
CID 67673189
[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate
CID 67673199

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate (CID 4841240) is [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate is CC(OC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is HXPCFEXSUSLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-15(21(29)24-22(23)30)33-20(28)9-8-19(27)25-10-12-26(13-11-25)34(31,32)18-7-6-16-4-2-3-5-17(16)14-18/h2-7,14-15H,8-13H2,1H3,(H3,23,24,29,30).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 490.54 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 4841240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).