4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide

C27H27N5O3S — CID 10255472

IUPAC4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide
SMILESN[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H27N5O3S/c28-23(14-18-10-12-22(13-11-18)36(29,34)35)27(33)32-17-21-9-5-4-8-20(21)15-25(32)26-30-16-24(31-26)19-6-2-1-3-7-19/h1-13,16,23,25H,14-15,17,28H2,(H,30,31)(H2,29,34,35)/t23-,25-/m0/s1
InChIKeyXWMBOIHOSOSNTR-ZCYQVOJMSA-N
MW501.61 g/mol
LogP2.92
Rot. Bonds6

About 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide

4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide (PubChem CID 10255472) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide
PubChem CID10255472
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide
SMILESN[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H27N5O3S/c28-23(14-18-10-12-22(13-11-18)36(29,34)35)27(33)32-17-21-9-5-4-8-20(21)15-25(32)26-30-16-24(31-26)19-6-2-1-3-7-19/h1-13,16,23,25H,14-15,17,28H2,(H,30,31)(H2,29,34,35)/t23-,25-/m0/s1
InChIKeyXWMBOIHOSOSNTR-ZCYQVOJMSA-N
XLogP2.92
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide (CID 10255472) is 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide is N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide?
The InChIKey is XWMBOIHOSOSNTR-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H27N5O3S/c28-23(14-18-10-12-22(13-11-18)36(29,34)35)27(33)32-17-21-9-5-4-8-20(21)15-25(32)26-30-16-24(31-26)19-6-2-1-3-7-19/h1-13,16,23,25H,14-15,17,28H2,(H,30,31)(H2,29,34,35)/t23-,25-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide?
4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide has a molecular weight of 501.61 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 10255472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).