[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium

C18H30N3O4+ — CID 8767745

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C18H29N3O4/c1-10-14(17(24)25-8)11(2)19-15(10)16(23)12(3)21(7)9-13(22)20-18(4,5)6/h12,19H,9H2,1-8H3,(H,20,22)/p+1/t12-/m1/s1
InChIKeyIMDXVYDUZZDEGU-GFCCVEGCSA-O
MW352.46 g/mol
LogP0.42
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium (PubChem CID 8767745) has the molecular formula C18H30N3O4+ and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium
PubChem CID8767745
Molecular FormulaC18H30N3O4+
Molecular Weight352.46 g/mol
Exact Mass352.22
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C18H29N3O4/c1-10-14(17(24)25-8)11(2)19-15(10)16(23)12(3)21(7)9-13(22)20-18(4,5)6/h12,19H,9H2,1-8H3,(H,20,22)/p+1/t12-/m1/s1
InChIKeyIMDXVYDUZZDEGU-GFCCVEGCSA-O
XLogP0.42
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124440
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786306
2-O-[2-(tert-butylamino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508633
methyl 2,4-dimethyl-5-[(2S)-2-methylsulfonylpropanoyl]-1H-pyrrole-3-carboxylate
CID 94199261
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711710
methyl 5-[(2S)-2-ethylsulfonylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94199262
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8815244
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18079363
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
ethyl 5-[(2R)-2-[1-[2-(tert-butylamino)-2-oxoethyl]cyclopentanecarbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40986980
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 9433332

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium (CID 8767745) is [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+](C)CC(=O)NC(C)(C)C)c1C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is IMDXVYDUZZDEGU-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H29N3O4/c1-10-14(17(24)25-8)11(2)19-15(10)16(23)12(3)21(7)9-13(22)20-18(4,5)6/h12,19H,9H2,1-8H3,(H,20,22)/p+1/t12-/m1/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 352.46 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 8767745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).