[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium

C22H30N3O2+ — CID 8909645

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)NC2CC2)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-15-12-20(17(3)25(15)16(2)18-8-6-5-7-9-18)21(26)13-24(4)14-22(27)23-19-10-11-19/h5-9,12,16,19H,10-11,13-14H2,1-4H3,(H,23,27)/p+1/t16-/m0/s1
InChIKeyVHWAJALMONDUOD-INIZCTEOSA-O
MW368.50 g/mol
LogP1.69
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8909645) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8909645
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)NC2CC2)c(C)n1[C@@H](C)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-15-12-20(17(3)25(15)16(2)18-8-6-5-7-9-18)21(26)13-24(4)14-22(27)23-19-10-11-19/h5-9,12,16,19H,10-11,13-14H2,1-4H3,(H,23,27)/p+1/t16-/m0/s1
InChIKeyVHWAJALMONDUOD-INIZCTEOSA-O
XLogP1.69
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124326
N-cyclopropyl-2-[4-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]propanamide
CID 43037883
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
[2-(cyclopropylamino)-2-oxoethyl]-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909679
[2-(2,6-dimethylanilino)-2-oxoethyl]-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylazanium
CID 8793630
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 8910070
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8909636
N-tert-butyl-2-[[2-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylamino]acetamide
CID 8767630
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
[4-(1-aminoethyl)piperidin-1-yl]-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]methanone
CID 119518607
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646046
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724149

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8909645) is [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium is Cc1cc(C(=O)C[NH+](C)CC(=O)NC2CC2)c(C)n1[C@@H](C)c1ccccc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is VHWAJALMONDUOD-INIZCTEOSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-15-12-20(17(3)25(15)16(2)18-8-6-5-7-9-18)21(26)13-24(4)14-22(27)23-19-10-11-19/h5-9,12,16,19H,10-11,13-14H2,1-4H3,(H,23,27)/p+1/t16-/m0/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 368.50 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[2-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8909645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).