3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide

C25H32N2O5 — CID 2557479

IUPAC3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)cc(OC)c1OC
InChIInChI=1S/C25H32N2O5/c1-15(2)22(25(29)26-19-12-8-10-16-9-6-7-11-18(16)19)27-24(28)17-13-20(30-3)23(32-5)21(14-17)31-4/h6-7,9,11,13-15,19,22H,8,10,12H2,1-5H3,(H,26,29)(H,27,28)/t19-,22+/m1/s1
InChIKeyZFZCJBLYESDOLS-KNQAVFIVSA-N
MW440.54 g/mol
LogP3.66
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide

3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide (PubChem CID 2557479) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
PubChem CID2557479
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)cc(OC)c1OC
InChIInChI=1S/C25H32N2O5/c1-15(2)22(25(29)26-19-12-8-10-16-9-6-7-11-18(16)19)27-24(28)17-13-20(30-3)23(32-5)21(14-17)31-4/h6-7,9,11,13-15,19,22H,8,10,12H2,1-5H3,(H,26,29)(H,27,28)/t19-,22+/m1/s1
InChIKeyZFZCJBLYESDOLS-KNQAVFIVSA-N
XLogP3.66
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2671208
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99132182
4-chloro-N-[(2S)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51927346
3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 51958121
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710167
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99949580
3,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 837268
3-fluoro-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 32745617
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16536600
(E)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 30400382
N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide (CID 2557479) is 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide is COc1cc(C(=O)N[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C(C)C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide?
The InChIKey is ZFZCJBLYESDOLS-KNQAVFIVSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-15(2)22(25(29)26-19-12-8-10-16-9-6-7-11-18(16)19)27-24(28)17-13-20(30-3)23(32-5)21(14-17)31-4/h6-7,9,11,13-15,19,22H,8,10,12H2,1-5H3,(H,26,29)(H,27,28)/t19-,22+/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide has a molecular weight of 440.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 2557479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).