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

C30H34N4O4 — CID 25034012

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-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)N(C)c1ccccc1
InChIInChI=1S/C30H34N4O4/c1-19-13-24(35)14-20(2)25(19)16-26(31)30(38)34-18-22-10-8-7-9-21(22)15-27(34)29(37)32-17-28(36)33(3)23-11-5-4-6-12-23/h4-14,26-27,35H,15-18,31H2,1-3H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyCADRNJIFUDEZBB-SVBPBHIXSA-N
MW514.63 g/mol
LogP2.61
Rot. Bonds7

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 25034012) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID25034012
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-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)N(C)c1ccccc1
InChIInChI=1S/C30H34N4O4/c1-19-13-24(35)14-20(2)25(19)16-26(31)30(38)34-18-22-10-8-7-9-21(22)15-27(34)29(37)32-17-28(36)33(3)23-11-5-4-6-12-23/h4-14,26-27,35H,15-18,31H2,1-3H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyCADRNJIFUDEZBB-SVBPBHIXSA-N
XLogP2.61
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 25034012) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-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)N(C)c1ccccc1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is CADRNJIFUDEZBB-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-13-24(35)14-20(2)25(19)16-26(31)30(38)34-18-22-10-8-7-9-21(22)15-27(34)29(37)32-17-28(36)33(3)23-11-5-4-6-12-23/h4-14,26-27,35H,15-18,31H2,1-3H3,(H,32,37)/t26-,27-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-(N-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 25034012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).