[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C21H28N3O4+ — CID 9124440

IUPAC[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C21H27N3O4/c1-12-17(21(27)28-6)13(2)23-18(12)19(25)14(3)24(5)11-15-7-9-16(10-8-15)20(26)22-4/h7-10,14,23H,11H2,1-6H3,(H,22,26)/p+1/t14-/m1/s1
InChIKeyCDKKKXZYISBMSH-CQSZACIVSA-O
MW386.47 g/mol
LogP1.06
Rot. Bonds7

About [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124440) has the molecular formula C21H28N3O4+ and a molecular weight of 386.47 g/mol. Its IUPAC name is [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124440
Molecular FormulaC21H28N3O4+
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1
InChIInChI=1S/C21H27N3O4/c1-12-17(21(27)28-6)13(2)23-18(12)19(25)14(3)24(5)11-15-7-9-16(10-8-15)20(26)22-4/h7-10,14,23H,11H2,1-6H3,(H,22,26)/p+1/t14-/m1/s1
InChIKeyCDKKKXZYISBMSH-CQSZACIVSA-O
XLogP1.06
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123912
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
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
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054790
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8767745
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8516247
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
methyl 2,4-dimethyl-5-[(2R)-2-[4-(trifluoromethyl)benzoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7838464
methyl 5-[(2R)-2-[(2S)-2-benzamidopropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7571973
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434096
methyl 2,4-dimethyl-5-[(2S)-2-(4-propylpyridin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8877555

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124440) is [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1.
What is the InChIKey of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is CDKKKXZYISBMSH-CQSZACIVSA-O. The full InChI is InChI=1S/C21H27N3O4/c1-12-17(21(27)28-6)13(2)23-18(12)19(25)14(3)24(5)11-15-7-9-16(10-8-15)20(26)22-4/h7-10,14,23H,11H2,1-6H3,(H,22,26)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 386.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).