(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C30H36N4O2 — CID 155532589

IUPAC(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc21
InChIInChI=1S/C30H36N4O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36)/t27-,29+/m0/s1
InChIKeyVMCHNLMJWZCXLB-LMSSTIIKSA-N
MW484.64 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 155532589) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
PubChem CID155532589
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc21
InChIInChI=1S/C30H36N4O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36)/t27-,29+/m0/s1
InChIKeyVMCHNLMJWZCXLB-LMSSTIIKSA-N
XLogP4.11
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345545
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 134345143
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 134345461
2-amino-N-[6-[(5-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345245
(2S)-2-amino-N-[(4S)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345448
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
(2S)-2-amino-N-[(2R,4R)-6-benzyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345440
(2S)-2-amino-N-(6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl)-3-(4-hydroxyphenyl)propanamide
CID 91363644
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345256
(2S)-2-amino-N-[(4R)-8-[[4-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]piperazin-1-yl]methyl]-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanamide
CID 134352102
(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338725
ethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-1,2,3,4-tetrahydroquinoline-8-carboxylate
CID 134345130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 155532589) is (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCc4ccccc4C3)cc21.
What is the InChIKey of (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
The InChIKey is VMCHNLMJWZCXLB-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-19-13-24(35)14-20(2)25(19)16-27(31)30(36)33-29-9-11-32-28-8-7-21(15-26(28)29)17-34-12-10-22-5-3-4-6-23(22)18-34/h3-8,13-15,27,29,32,35H,9-12,16-18,31H2,1-2H3,(H,33,36)/t27-,29+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?
(2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 484.64 g/mol, XLogP of 4.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 155532589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).