N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide

C23H29N3O3 — CID 10872951

IUPACN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C23H29N3O3/c1-14-8-20(28)9-15(2)21(14)11-22(24)23(29)26-13-18-7-5-4-6-17(18)10-19(26)12-25-16(3)27/h4-9,19,22,28H,10-13,24H2,1-3H3,(H,25,27)/t19-,22-/m0/s1
InChIKeyCVBFXYSQQQVPOA-UGKGYDQZSA-N
MW395.50 g/mol
LogP1.97
Rot. Bonds5

About N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide

N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide (PubChem CID 10872951) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
PubChem CID10872951
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C23H29N3O3/c1-14-8-20(28)9-15(2)21(14)11-22(24)23(29)26-13-18-7-5-4-6-17(18)10-19(26)12-25-16(3)27/h4-9,19,22,28H,10-13,24H2,1-3H3,(H,25,27)/t19-,22-/m0/s1
InChIKeyCVBFXYSQQQVPOA-UGKGYDQZSA-N
XLogP1.97
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide with MolForge

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Related Compounds

Elamipretide
CID 11764719
Tyrosyl-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-phenylalanyl-phenylalanine
CID 644210
Jdtic
CID 9956146
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CID 11267350
TIPPpsi
CID 5311481
H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-Dmt-Tic-Gly-NH-Ph
CID 11016572
H-Dmt-Tic-Glu-NH2
CID 11156202
H-2',6'-dimethyltyrosine-Tic-OH
CID 15384271
Dmt-Pro-Mmp-Phe-NH2
CID 16737287
H-Dmt-Tic-Glu-NH-(CH2)5-NH2
CID 44421433
AT-076
CID 91938095

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide (CID 10872951) is N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.
What is the InChIKey of N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide?
The InChIKey is CVBFXYSQQQVPOA-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14-8-20(28)9-15(2)21(14)11-22(24)23(29)26-13-18-7-5-4-6-17(18)10-19(26)12-25-16(3)27/h4-9,19,22,28H,10-13,24H2,1-3H3,(H,25,27)/t19-,22-/m0/s1.
What are the key properties of N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide?
N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide is sourced from PubChem (CID 10872951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).