[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H26N2O4 — CID 7571121

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)c(C)c1[C@H](C)O
InChIInChI=1S/C20H26N2O4/c1-12-17(14(3)23)13(2)21-18(12)20(25)26-15(4)19(24)22(5)11-16-9-7-6-8-10-16/h6-10,14-15,21,23H,11H2,1-5H3/t14-,15-/m0/s1
InChIKeyNSLKACXQQFLJFZ-GJZGRUSLSA-N
MW358.44 g/mol
LogP2.89
Rot. Bonds6

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7571121) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7571121
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)c(C)c1[C@H](C)O
InChIInChI=1S/C20H26N2O4/c1-12-17(14(3)23)13(2)21-18(12)20(25)26-15(4)19(24)22(5)11-16-9-7-6-8-10-16/h6-10,14-15,21,23H,11H2,1-5H3/t14-,15-/m0/s1
InChIKeyNSLKACXQQFLJFZ-GJZGRUSLSA-N
XLogP2.89
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663361
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8521999
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663338
[2-(benzylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660189
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 55426584
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170411
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468162
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661166
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634627
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663368

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7571121) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)c(C)c1[C@H](C)O.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NSLKACXQQFLJFZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-17(14(3)23)13(2)21-18(12)20(25)26-15(4)19(24)22(5)11-16-9-7-6-8-10-16/h6-10,14-15,21,23H,11H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7571121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).