[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C22H30N3O2S+ — CID 9052405

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+][C@@H](C)C(=O)NC(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-10-12-17(13-11-15)20(19-9-6-14-28-19)23-16(2)21(26)25-22(27)24-18-7-4-3-5-8-18/h6,9-14,16,18,20,23H,3-5,7-8H2,1-2H3,(H2,24,25,26,27)/p+1/t16-,20-/m0/s1
InChIKeySAMUUQGJSWQODK-JXFKEZNVSA-O
MW400.57 g/mol
LogP3.26
Rot. Bonds6

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9052405) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9052405
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+][C@@H](C)C(=O)NC(=O)NC2CCCCC2)c2cccs2)cc1
InChIInChI=1S/C22H29N3O2S/c1-15-10-12-17(13-11-15)20(19-9-6-14-28-19)23-16(2)21(26)25-22(27)24-18-7-4-3-5-8-18/h6,9-14,16,18,20,23H,3-5,7-8H2,1-2H3,(H2,24,25,26,27)/p+1/t16-,20-/m0/s1
InChIKeySAMUUQGJSWQODK-JXFKEZNVSA-O
XLogP3.26
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863202
(2R)-N-(cyclohexylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052416
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052568
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 8996686
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769303
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769307
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136258
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136254
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640171

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9052405) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+][C@@H](C)C(=O)NC(=O)NC2CCCCC2)c2cccs2)cc1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is SAMUUQGJSWQODK-JXFKEZNVSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-15-10-12-17(13-11-15)20(19-9-6-14-28-19)23-16(2)21(26)25-22(27)24-18-7-4-3-5-8-18/h6,9-14,16,18,20,23H,3-5,7-8H2,1-2H3,(H2,24,25,26,27)/p+1/t16-,20-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9052405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).