(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C35H36N4O4 — CID 127029282

IUPAC(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36N4O4/c1-23-17-29(40)18-24(2)30(23)20-31(36)35(43)38-22-26-12-10-9-11-25(26)19-32(38)34(42)37-21-33(41)39(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,31-32,40H,19-22,36H2,1-2H3,(H,37,42)/t31-,32+/m0/s1
InChIKeyAAUPKJITIZNIAU-AJQTZOPKSA-N
MW576.70 g/mol
LogP4.31
Rot. Bonds8

About (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 127029282) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID127029282
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36N4O4/c1-23-17-29(40)18-24(2)30(23)20-31(36)35(43)38-22-26-12-10-9-11-25(26)19-32(38)34(42)37-21-33(41)39(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,31-32,40H,19-22,36H2,1-2H3,(H,37,42)/t31-,32+/m0/s1
InChIKeyAAUPKJITIZNIAU-AJQTZOPKSA-N
XLogP4.31
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 127029282) is (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AAUPKJITIZNIAU-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-23-17-29(40)18-24(2)30(23)20-31(36)35(43)38-22-26-12-10-9-11-25(26)19-32(38)34(42)37-21-33(41)39(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,31-32,40H,19-22,36H2,1-2H3,(H,37,42)/t31-,32+/m0/s1.
What are the key properties of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 127029282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).