2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C39H42N4O9S2 — CID 58626370

IUPAC2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)cc2C1
InChIInChI=1S/C39H42N4O9S2/c44-35-32(23-34(36(45)37(35)46)54(51,52)43-20-16-27-11-5-6-12-29(27)25-43)38(47)42-19-15-28-13-14-31(22-30(28)24-42)53(49,50)40-33(21-26-9-3-1-4-10-26)39(48)41-17-7-2-8-18-41/h1,3-6,9-14,22-23,33,40,44-46H,2,7-8,15-21,24-25H2/t33-/m0/s1
InChIKeyFDOPMGGPNBKJTH-XIFFEERXSA-N
MW774.92 g/mol
LogP3.65
Rot. Bonds9

About 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 58626370) has the molecular formula C39H42N4O9S2 and a molecular weight of 774.92 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID58626370
Molecular FormulaC39H42N4O9S2
Molecular Weight774.92 g/mol
Exact Mass774.24
IUPAC Name2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)cc2C1
InChIInChI=1S/C39H42N4O9S2/c44-35-32(23-34(36(45)37(35)46)54(51,52)43-20-16-27-11-5-6-12-29(27)25-43)38(47)42-19-15-28-13-14-31(22-30(28)24-42)53(49,50)40-33(21-26-9-3-1-4-10-26)39(48)41-17-7-2-8-18-41/h1,3-6,9-14,22-23,33,40,44-46H,2,7-8,15-21,24-25H2/t33-/m0/s1
InChIKeyFDOPMGGPNBKJTH-XIFFEERXSA-N
XLogP3.65
TPSA184.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.92
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 58626370) is 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(O)c(O)c1O)N1CCc2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)cc2C1.
What is the InChIKey of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is FDOPMGGPNBKJTH-XIFFEERXSA-N. The full InChI is InChI=1S/C39H42N4O9S2/c44-35-32(23-34(36(45)37(35)46)54(51,52)43-20-16-27-11-5-6-12-29(27)25-43)38(47)42-19-15-28-13-14-31(22-30(28)24-42)53(49,50)40-33(21-26-9-3-1-4-10-26)39(48)41-17-7-2-8-18-41/h1,3-6,9-14,22-23,33,40,44-46H,2,7-8,15-21,24-25H2/t33-/m0/s1.
What are the key properties of 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 774.92 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 58626370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).