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

C26H35N3O3 — CID 11123013

IUPACN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C(C)(C)C
InChIInChI=1S/C26H35N3O3/c1-16-10-21(30)11-17(2)22(16)13-23(27)24(31)29-15-19-9-7-6-8-18(19)12-20(29)14-28-25(32)26(3,4)5/h6-11,20,23,30H,12-15,27H2,1-5H3,(H,28,32)/t20-,23-/m0/s1
InChIKeyOWRPMMAPXSPOTG-REWPJTCUSA-N
MW437.58 g/mol
LogP2.99
Rot. Bonds5

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

N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 11123013) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethylpropanamide
PubChem CID11123013
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC NameN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C(C)(C)C
InChIInChI=1S/C26H35N3O3/c1-16-10-21(30)11-17(2)22(16)13-23(27)24(31)29-15-19-9-7-6-8-18(19)12-20(29)14-28-25(32)26(3,4)5/h6-11,20,23,30H,12-15,27H2,1-5H3,(H,28,32)/t20-,23-/m0/s1
InChIKeyOWRPMMAPXSPOTG-REWPJTCUSA-N
XLogP2.99
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.99
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]-2,2-dimethylpropanamide 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
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
(3S,6S)-3-Benzyl-6-(4-Hydroxy-Benzyl)-Piperazine-2,5-Dione
CID 11438306

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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 11123013) is N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)C(C)(C)C.
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]-2,2-dimethylpropanamide?
The InChIKey is OWRPMMAPXSPOTG-REWPJTCUSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-16-10-21(30)11-17(2)22(16)13-23(27)24(31)29-15-19-9-7-6-8-18(19)12-20(29)14-28-25(32)26(3,4)5/h6-11,20,23,30H,12-15,27H2,1-5H3,(H,28,32)/t20-,23-/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]-2,2-dimethylpropanamide?
N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 437.58 g/mol, XLogP of 2.99, 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 11123013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).