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

C36H37N5O3 — CID 11650029

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C36H37N5O3/c1-23-16-28(42)17-24(2)29(23)19-30(37)36(44)41-22-27-13-7-6-12-26(27)18-33(41)35(43)38-20-34-39-31-14-8-9-15-32(31)40(34)21-25-10-4-3-5-11-25/h3-17,30,33,42H,18-22,37H2,1-2H3,(H,38,43)/t30-,33-/m0/s1
InChIKeyBJHRGIVVJRVBQV-DITALETJSA-N
MW587.72 g/mol
LogP4.55
Rot. Bonds8

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11650029) has the molecular formula C36H37N5O3 and a molecular weight of 587.72 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11650029
Molecular FormulaC36H37N5O3
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C36H37N5O3/c1-23-16-28(42)17-24(2)29(23)19-30(37)36(44)41-22-27-13-7-6-12-26(27)18-33(41)35(43)38-20-34-39-31-14-8-9-15-32(31)40(34)21-25-10-4-3-5-11-25/h3-17,30,33,42H,18-22,37H2,1-2H3,(H,38,43)/t30-,33-/m0/s1
InChIKeyBJHRGIVVJRVBQV-DITALETJSA-N
XLogP4.55
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-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-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11650029) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-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-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BJHRGIVVJRVBQV-DITALETJSA-N. The full InChI is InChI=1S/C36H37N5O3/c1-23-16-28(42)17-24(2)29(23)19-30(37)36(44)41-22-27-13-7-6-12-26(27)18-33(41)35(43)38-20-34-39-31-14-8-9-15-32(31)40(34)21-25-10-4-3-5-11-25/h3-17,30,33,42H,18-22,37H2,1-2H3,(H,38,43)/t30-,33-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 587.72 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(1-benzylbenzimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11650029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).