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

C29H32N4O4 — CID 127028653

IUPAC(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)Nc1ccccc1
InChIInChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(37)33-17-21-9-7-6-8-20(21)14-26(33)28(36)31-16-27(35)32-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,36)(H,32,35)/t25-,26+/m0/s1
InChIKeyJQERUKPESNWSQA-IZZNHLLZSA-N
MW500.60 g/mol
LogP2.59
Rot. Bonds7

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

(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 127028653) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-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-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID127028653
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)Nc1ccccc1
InChIInChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(37)33-17-21-9-7-6-8-20(21)14-26(33)28(36)31-16-27(35)32-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,36)(H,32,35)/t25-,26+/m0/s1
InChIKeyJQERUKPESNWSQA-IZZNHLLZSA-N
XLogP2.59
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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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-anilino-2-oxoethyl)-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-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 127028653) is (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-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-anilino-2-oxoethyl)-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-anilino-2-oxoethyl)-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)Nc1ccccc1.
What is the InChIKey of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is JQERUKPESNWSQA-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(37)33-17-21-9-7-6-8-20(21)14-26(33)28(36)31-16-27(35)32-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,36)(H,32,35)/t25-,26+/m0/s1.
What are the key properties of (3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(2-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 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-anilino-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 127028653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).