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

C32H34N2O2 — CID 122195959

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccc4ccccc4c3)cc21
InChIInChI=1S/C32H34N2O2/c1-20-14-27(35)15-21(2)28(20)19-30(33)32(36)34-31-9-5-8-25-13-11-23(18-29(25)31)16-22-10-12-24-6-3-4-7-26(24)17-22/h3-4,6-7,10-15,17-18,30-31,35H,5,8-9,16,19,33H2,1-2H3,(H,34,36)/t30-,31+/m0/s1
InChIKeyBOBJJBKOJGWXGL-IOWSJCHKSA-N
MW478.64 g/mol
LogP5.82
Rot. Bonds6

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

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 122195959) 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-2-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-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID122195959
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-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccc4ccccc4c3)cc21
InChIInChI=1S/C32H34N2O2/c1-20-14-27(35)15-21(2)28(20)19-30(33)32(36)34-31-9-5-8-25-13-11-23(18-29(25)31)16-22-10-12-24-6-3-4-7-26(24)17-22/h3-4,6-7,10-15,17-18,30-31,35H,5,8-9,16,19,33H2,1-2H3,(H,34,36)/t30-,31+/m0/s1
InChIKeyBOBJJBKOJGWXGL-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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Related Compounds

H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
CID 11563365
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-naphthalen-2-ylacetyl)amino]propanoyl]amino]-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
CID 44390977
Dmt-Pro-Phe-Phe-NH2
CID 10077295
H-Dmt-Aba-Gly-NH-CH2-Ph
CID 11664525
Dmt-Pro-Phe-D-1-Nal-NH2
CID 16105560
Dmt-Pro-3,5Dmp-Phe-NH2
CID 16736676
Dmt-Pro-Dmp-Phe-NH2
CID 16736727
Dmt-Pro-Emp-Phe-NH2
CID 16736880
Dmt-Pro-Tmp-Phe-NH2
CID 16737135
1,6-bis-(N,N-dimethyl-Dmt-Tic-NH)hexane
CID 44405153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-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-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 122195959) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-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-2-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-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccc4ccccc4c3)cc21.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is BOBJJBKOJGWXGL-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-20-14-27(35)15-21(2)28(20)19-30(33)32(36)34-31-9-5-8-25-13-11-23(18-29(25)31)16-22-10-12-24-6-3-4-7-26(24)17-22/h3-4,6-7,10-15,17-18,30-31,35H,5,8-9,16,19,33H2,1-2H3,(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-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-7-(naphthalen-2-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-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 122195959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).