[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium

C22H30N3O2S+ — CID 8911506

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)C[NH+](C)CC(=O)NC2CC2)s1
InChIInChI=1S/C22H29N3O2S/c1-17-8-11-20(28-17)14-25(13-12-18-6-4-3-5-7-18)22(27)16-24(2)15-21(26)23-19-9-10-19/h3-8,11,19H,9-10,12-16H2,1-2H3,(H,23,26)/p+1
InChIKeyKSTOLDMDKMVZTD-UHFFFAOYSA-O
MW400.57 g/mol
LogP1.42
Rot. Bonds10

About [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium

[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium (PubChem CID 8911506) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium
PubChem CID8911506
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)C[NH+](C)CC(=O)NC2CC2)s1
InChIInChI=1S/C22H29N3O2S/c1-17-8-11-20(28-17)14-25(13-12-18-6-4-3-5-7-18)22(27)16-24(2)15-21(26)23-19-9-10-19/h3-8,11,19H,9-10,12-16H2,1-2H3,(H,23,26)/p+1
InChIKeyKSTOLDMDKMVZTD-UHFFFAOYSA-O
XLogP1.42
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119691858
3-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)cyclopentane-1-carboxamide
CID 119691845
4-amino-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)pentanamide;hydrochloride
CID 120559324
N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55390614
2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 134008275
4-amino-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)butanamide;hydrochloride
CID 120587303
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide
CID 120884702
(2R)-2-(carbamoylamino)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 94797374
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 8594551
N-(2-aminoethyl)-2-(5-methylthiophen-2-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120884701
[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289566
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 8910070

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium (CID 8911506) is [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium is Cc1ccc(CN(CCc2ccccc2)C(=O)C[NH+](C)CC(=O)NC2CC2)s1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?
The InChIKey is KSTOLDMDKMVZTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-17-8-11-20(28-17)14-25(13-12-18-6-4-3-5-7-18)22(27)16-24(2)15-21(26)23-19-9-10-19/h3-8,11,19H,9-10,12-16H2,1-2H3,(H,23,26)/p+1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium?
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium has a molecular weight of 400.57 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[(5-methylthiophen-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8911506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).