(2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

C52H68Cl4N6O14S2 — CID 118218220

About (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

(2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 118218220) has the molecular formula C52H68Cl4N6O14S2 and a molecular weight of 1207.09 g/mol. Its IUPAC name is (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 118218220
• Molecular Formula: C52H68Cl4N6O14S2
• Molecular Weight: 1207.09 g/mol
• Exact Mass: 1204.30
• IUPAC Name: (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
• InChI: InChI=1S/C52H68Cl4N6O14S2/c1-61-31-43(41-27-37(53)29-47(55)45(41)33-61)35-5-3-7-39(25-35)77(67,68)59-11-15-73-19-23-75-21-17-71-13-9-57-51(65)49(63)50(64)52(66)58-10-14-72-18-22-76-24-20-74-16-12-60-78(69,70)40-8-4-6-36(26-40)44-32-62(2)34-46-42(44)28-38(54)30-48(46)56/h3-8,25-30,43-44,49-50,59-60,63-64H,9-24,31-34H2,1-2H3,(H,57,65)(H,58,66)/t43-,44-,49-,50-/m0/s1
• InChIKey: NXBYTETUXUSMHM-AHSOFXLDSA-N
• XLogP: 3.77
• TPSA: 252.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.09
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 118218220) is (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

What is the SMILES notation for (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The canonical SMILES for (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.

What is the InChIKey of (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The InChIKey is NXBYTETUXUSMHM-AHSOFXLDSA-N. The full InChI is InChI=1S/C52H68Cl4N6O14S2/c1-61-31-43(41-27-37(53)29-47(55)45(41)33-61)35-5-3-7-39(25-35)77(67,68)59-11-15-73-19-23-75-21-17-71-13-9-57-51(65)49(63)50(64)52(66)58-10-14-72-18-22-76-24-20-74-16-12-60-78(69,70)40-8-4-6-36(26-40)44-32-62(2)34-46-42(44)28-38(54)30-48(46)56/h3-8,25-30,43-44,49-50,59-60,63-64H,9-24,31-34H2,1-2H3,(H,57,65)(H,58,66)/t43-,44-,49-,50-/m0/s1.

What are the key properties of (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

(2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1207.09 g/mol, XLogP of 3.77, 33 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N,N'-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 118218220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).