[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate

C25H30N2O6 — CID 177338514

IUPAC[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCc2ccccc2C1C
InChIInChI=1S/C25H30N2O6/c1-5-8-21(28)33-23-20(31-4)13-14-26-22(23)24(29)27-16(3)25(30)32-19-12-11-17-9-6-7-10-18(17)15(19)2/h6-7,9-10,13-16,19H,5,8,11-12H2,1-4H3,(H,27,29)/t15?,16-,19?/m0/s1
InChIKeyURPDOBIGUDFKTF-WUJZJPHMSA-N
MW454.52 g/mol
LogP3.58
Rot. Bonds8

About [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate

[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate (PubChem CID 177338514) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate.

Molecular Properties

Compound Name[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate
PubChem CID177338514
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate
SMILESCCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCc2ccccc2C1C
InChIInChI=1S/C25H30N2O6/c1-5-8-21(28)33-23-20(31-4)13-14-26-22(23)24(29)27-16(3)25(30)32-19-12-11-17-9-6-7-10-18(17)15(19)2/h6-7,9-10,13-16,19H,5,8,11-12H2,1-4H3,(H,27,29)/t15?,16-,19?/m0/s1
InChIKeyURPDOBIGUDFKTF-WUJZJPHMSA-N
XLogP3.58
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate with MolForge

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Related Compounds

[2-[[(2S)-1-[(2-fluoro-5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
CID 177338449
[4-methoxy-2-[[(2S)-1-oxo-1-[(5-phenyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)oxy]propan-2-yl]carbamoyl]-3-pyridinyl] 2-methylpropanoate
CID 177338577
[2-[[(2S)-1-[(1-methyl-2,3-dihydro-1H-inden-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]phenyl] butanoate
CID 177338456
[2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate
CID 177338409
[2-[[(2S)-1-[[(1R,2R)-6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 177338552
[(2S)-1-phenylpropan-2-yl] (2S)-2-[[4-methoxy-3-(3-methoxypropanoyloxy)pyridine-2-carbonyl]amino]propanoate
CID 145115332
1,2,3,4-tetrahydronaphthalen-2-yl (2S)-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 177338493
[2-[[(2S)-1-[[(2S)-1,1-bis(4-propan-2-ylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] butanoate
CID 162758959
1,1-bis(4-methylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 177338310
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797
1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 177338188
[2,2-bis(4-chlorophenyl)cyclobutyl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 142590965

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate?
The IUPAC name of [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate (CID 177338514) is [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate.
What is the SMILES notation for [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate?
The canonical SMILES for [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate is CCCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCc2ccccc2C1C.
What is the InChIKey of [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate?
The InChIKey is URPDOBIGUDFKTF-WUJZJPHMSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-5-8-21(28)33-23-20(31-4)13-14-26-22(23)24(29)27-16(3)25(30)32-19-12-11-17-9-6-7-10-18(17)15(19)2/h6-7,9-10,13-16,19H,5,8,11-12H2,1-4H3,(H,27,29)/t15?,16-,19?/m0/s1.
What are the key properties of [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate?
[4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate has a molecular weight of 454.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(2S)-1-[(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-3-pyridinyl] butanoate is sourced from PubChem (CID 177338514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).