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

C28H31N3O3 — CID 10884964

IUPACN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-18-12-24(32)13-19(2)25(18)15-26(29)28(34)31-17-22-11-7-6-10-21(22)14-23(31)16-30-27(33)20-8-4-3-5-9-20/h3-13,23,26,32H,14-17,29H2,1-2H3,(H,30,33)/t23-,26-/m0/s1
InChIKeyVMTCEUXGAGRBNX-OZXSUGGESA-N
MW457.57 g/mol
LogP3.26
Rot. Bonds6

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

N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide (PubChem CID 10884964) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 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]benzamide.

Molecular Properties

Compound NameN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide
PubChem CID10884964
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-18-12-24(32)13-19(2)25(18)15-26(29)28(34)31-17-22-11-7-6-10-21(22)14-23(31)16-30-27(33)20-8-4-3-5-9-20/h3-13,23,26,32H,14-17,29H2,1-2H3,(H,30,33)/t23-,26-/m0/s1
InChIKeyVMTCEUXGAGRBNX-OZXSUGGESA-N
XLogP3.26
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

rel-4-((R)-((2S,5R)-2,5-Dimethyl-4-(2-propen-1-yl)-1-piperazinyl)(3-hydroxyphenyl)methyl)-N,N-diethylbenzamide
CID 119029
Jdtic
CID 9956146
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
H-Dmt-Tic-Glu-NH-(CH2)5-NH2
CID 44421433
AT-076
CID 91938095
4-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 2494
Benzamide, N-[(2-hydroxy-1-naphthalenyl)methyl]-
CID 796808
2-Naphthalenecarboxamide, N-[2-(dimethylamino)ethyl]-3-hydroxy-
CID 3659429
H-Dmt-Aba-Gly-NH-CH2-Ph
CID 11664525

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]benzamide?
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]benzamide (CID 10884964) is N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide.
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]benzamide?
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]benzamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1.
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]benzamide?
The InChIKey is VMTCEUXGAGRBNX-OZXSUGGESA-N. The full InChI is InChI=1S/C28H31N3O3/c1-18-12-24(32)13-19(2)25(18)15-26(29)28(34)31-17-22-11-7-6-10-21(22)14-23(31)16-30-27(33)20-8-4-3-5-9-20/h3-13,23,26,32H,14-17,29H2,1-2H3,(H,30,33)/t23-,26-/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]benzamide?
N-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide has a molecular weight of 457.57 g/mol, XLogP of 3.26, 6 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]benzamide is sourced from PubChem (CID 10884964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).