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

C28H32N2O2 — CID 122195954

IUPAC(2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C28H32N2O2/c1-18-13-23(31)14-19(2)24(18)17-26(29)28(32)30-27-10-6-9-22-12-11-21(16-25(22)27)15-20-7-4-3-5-8-20/h3-5,7-8,11-14,16,26-27,31H,6,9-10,15,17,29H2,1-2H3,(H,30,32)/t26-,27+/m0/s1
InChIKeySBTLNIGOFFIEFE-RRPNLBNLSA-N
MW428.58 g/mol
LogP4.66
Rot. Bonds6

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

(2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 122195954) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID122195954
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name(2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C28H32N2O2/c1-18-13-23(31)14-19(2)24(18)17-26(29)28(32)30-27-10-6-9-22-12-11-21(16-25(22)27)15-20-7-4-3-5-8-20/h3-5,7-8,11-14,16,26-27,31H,6,9-10,15,17,29H2,1-2H3,(H,30,32)/t26-,27+/m0/s1
InChIKeySBTLNIGOFFIEFE-RRPNLBNLSA-N
XLogP4.66
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Jdtic
CID 9956146
H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-2',6'-dimethyltyrosine-Tic-OH
CID 15384271
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
AT-076
CID 91938095
(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
(S)-2-amino-N-((S)-2-(2-(benzylamino)-2-oxoethyl)-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 11664525
Dmt-Pro-3,5Dmp-Phe-NH2
CID 16736676
Tyr-Pro-Tmp-Phe-NH
CID 16736706
Dmt-Pro-Dmp-Phe-NH2
CID 16736727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 122195954) is (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is SBTLNIGOFFIEFE-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-18-13-23(31)14-19(2)24(18)17-26(29)28(32)30-27-10-6-9-22-12-11-21(16-25(22)27)15-20-7-4-3-5-8-20/h3-5,7-8,11-14,16,26-27,31H,6,9-10,15,17,29H2,1-2H3,(H,30,32)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 428.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 122195954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).