[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C23H28N2O6 — CID 55926615

IUPAC[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCOc1ccc(CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)C2CC2)cc1
InChIInChI=1S/C23H28N2O6/c1-15(2)21(24-22(27)19-5-4-12-30-19)23(28)31-14-20(26)25(17-8-9-17)13-16-6-10-18(29-3)11-7-16/h4-7,10-12,15,17,21H,8-9,13-14H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyIGSMMUWUYDVKJA-NRFANRHFSA-N
MW428.49 g/mol
LogP2.78
Rot. Bonds10

About [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 55926615) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID55926615
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCOc1ccc(CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)C2CC2)cc1
InChIInChI=1S/C23H28N2O6/c1-15(2)21(24-22(27)19-5-4-12-30-19)23(28)31-14-20(26)25(17-8-9-17)13-16-6-10-18(29-3)11-7-16/h4-7,10-12,15,17,21H,8-9,13-14H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyIGSMMUWUYDVKJA-NRFANRHFSA-N
XLogP2.78
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate with MolForge

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Related Compounds

N-[4-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 27163763
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55926331
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566447
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565992
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566376
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55306513
cyclohexylmethyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 51491143
3-amino-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 39350832
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2470214
N-[1-[1-(4-methoxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55371879

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 55926615) is [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is COc1ccc(CN(C(=O)COC(=O)[C@@H](NC(=O)c2ccco2)C(C)C)C2CC2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is IGSMMUWUYDVKJA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-15(2)21(24-22(27)19-5-4-12-30-19)23(28)31-14-20(26)25(17-8-9-17)13-16-6-10-18(29-3)11-7-16/h4-7,10-12,15,17,21H,8-9,13-14H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 428.49 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 55926615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).