(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C32H34N2O2 — CID 122195961

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C32H34N2O2/c1-20-15-26(35)16-21(2)28(20)19-30(33)32(36)34-31-12-6-9-24-14-13-22(18-29(24)31)17-25-10-5-8-23-7-3-4-11-27(23)25/h3-5,7-8,10-11,13-16,18,30-31,35H,6,9,12,17,19,33H2,1-2H3,(H,34,36)/t30-,31+/m0/s1
InChIKeyBDKXSAWAOQTOOB-IOWSJCHKSA-N
MW478.64 g/mol
LogP5.82
Rot. Bonds6

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 122195961) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID122195961
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3cccc4ccccc34)cc21
InChIInChI=1S/C32H34N2O2/c1-20-15-26(35)16-21(2)28(20)19-30(33)32(36)34-31-12-6-9-24-14-13-22(18-29(24)31)17-25-10-5-8-23-7-3-4-11-27(23)25/h3-5,7-8,10-11,13-16,18,30-31,35H,6,9,12,17,19,33H2,1-2H3,(H,34,36)/t30-,31+/m0/s1
InChIKeyBDKXSAWAOQTOOB-IOWSJCHKSA-N
XLogP5.82
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 122195961) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3cccc4ccccc34)cc21.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is BDKXSAWAOQTOOB-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-20-15-26(35)16-21(2)28(20)19-30(33)32(36)34-31-12-6-9-24-14-13-22(18-29(24)31)17-25-10-5-8-23-7-3-4-11-27(23)25/h3-5,7-8,10-11,13-16,18,30-31,35H,6,9,12,17,19,33H2,1-2H3,(H,34,36)/t30-,31+/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 478.64 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 122195961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).