[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C16H28N4O5S — CID 8580148

IUPAC[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H28N4O5S/c1-10(25-14(22)12(8-9-26-2)19-15(17)23)13(21)20-16(24)18-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H3,17,19,23)(H2,18,20,21,24)/t10-,12+/m1/s1
InChIKeyWPJPAYYJTUFAPA-PWSUYJOCSA-N
MW388.49 g/mol
LogP0.87
Rot. Bonds8

About [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580148) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580148
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Name[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H28N4O5S/c1-10(25-14(22)12(8-9-26-2)19-15(17)23)13(21)20-16(24)18-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H3,17,19,23)(H2,18,20,21,24)/t10-,12+/m1/s1
InChIKeyWPJPAYYJTUFAPA-PWSUYJOCSA-N
XLogP0.87
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863511
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-ethoxyacetate
CID 8709428
cis-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 11921069
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018744
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821721
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 7821719

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580148) is [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is WPJPAYYJTUFAPA-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H28N4O5S/c1-10(25-14(22)12(8-9-26-2)19-15(17)23)13(21)20-16(24)18-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H3,17,19,23)(H2,18,20,21,24)/t10-,12+/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 388.49 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).