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

C39H38N6O4 — CID 45268509

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C39H38N6O4/c1-22-15-27(46)16-23(2)29(22)19-30(40)39(49)45-21-25-10-4-3-9-24(25)18-35(45)38(48)44-34(17-26-20-41-31-12-6-5-11-28(26)31)36(47)37-42-32-13-7-8-14-33(32)43-37/h3-16,20,30,34-35,41,46H,17-19,21,40H2,1-2H3,(H,42,43)(H,44,48)/t30-,34-,35-/m0/s1
InChIKeyNJHBOQUHSQOEQQ-RCTKZWLUSA-N
MW654.77 g/mol
LogP4.80
Rot. Bonds9

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 45268509) has the molecular formula C39H38N6O4 and a molecular weight of 654.77 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID45268509
Molecular FormulaC39H38N6O4
Molecular Weight654.77 g/mol
Exact Mass654.30
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C39H38N6O4/c1-22-15-27(46)16-23(2)29(22)19-30(40)39(49)45-21-25-10-4-3-9-24(25)18-35(45)38(48)44-34(17-26-20-41-31-12-6-5-11-28(26)31)36(47)37-42-32-13-7-8-14-33(32)43-37/h3-16,20,30,34-35,41,46H,17-19,21,40H2,1-2H3,(H,42,43)(H,44,48)/t30-,34-,35-/m0/s1
InChIKeyNJHBOQUHSQOEQQ-RCTKZWLUSA-N
XLogP4.80
TPSA157.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.77
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 45268509) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-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-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NJHBOQUHSQOEQQ-RCTKZWLUSA-N. The full InChI is InChI=1S/C39H38N6O4/c1-22-15-27(46)16-23(2)29(22)19-30(40)39(49)45-21-25-10-4-3-9-24(25)18-35(45)38(48)44-34(17-26-20-41-31-12-6-5-11-28(26)31)36(47)37-42-32-13-7-8-14-33(32)43-37/h3-16,20,30,34-35,41,46H,17-19,21,40H2,1-2H3,(H,42,43)(H,44,48)/t30-,34-,35-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 654.77 g/mol, XLogP of 4.80, 9 rotatable bonds, 5 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-[(2S)-1-(1H-benzimidazol-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45268509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).