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

C30H33N5O3 — CID 11005741

IUPAC(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-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](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H33N5O3/c1-17-12-22(36)13-18(2)23(17)15-24(31)30(38)35-16-21-9-5-4-8-20(21)14-27(35)29(37)32-19(3)28-33-25-10-6-7-11-26(25)34-28/h4-13,19,24,27,36H,14-16,31H2,1-3H3,(H,32,37)(H,33,34)/t19-,24-,27-/m0/s1
InChIKeyBSHPERRUISLIDL-SZJUTTIESA-N
MW511.63 g/mol
LogP3.59
Rot. Bonds6

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

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11005741) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID11005741
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-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](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H33N5O3/c1-17-12-22(36)13-18(2)23(17)15-24(31)30(38)35-16-21-9-5-4-8-20(21)14-27(35)29(37)32-19(3)28-33-25-10-6-7-11-26(25)34-28/h4-13,19,24,27,36H,14-16,31H2,1-3H3,(H,32,37)(H,33,34)/t19-,24-,27-/m0/s1
InChIKeyBSHPERRUISLIDL-SZJUTTIESA-N
XLogP3.59
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-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-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11005741) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-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-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-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](C)c1nc2ccccc2[nH]1.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BSHPERRUISLIDL-SZJUTTIESA-N. The full InChI is InChI=1S/C30H33N5O3/c1-17-12-22(36)13-18(2)23(17)15-24(31)30(38)35-16-21-9-5-4-8-20(21)14-27(35)29(37)32-19(3)28-33-25-10-6-7-11-26(25)34-28/h4-13,19,24,27,36H,14-16,31H2,1-3H3,(H,32,37)(H,33,34)/t19-,24-,27-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 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-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11005741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).