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

C52H68Cl4N6O13S2 — CID 89054718

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

(2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide (PubChem CID 89054718) has the molecular formula C52H68Cl4N6O13S2 and a molecular weight of 1191.09 g/mol. Its IUPAC name is (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide.

Molecular Properties

• Compound Name: (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide
• PubChem CID: 89054718
• Molecular Formula: C52H68Cl4N6O13S2
• Molecular Weight: 1191.09 g/mol
• Exact Mass: 1188.30
• IUPAC Name: (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
• InChI: InChI=1S/C52H68Cl4N6O13S2/c1-61-32-44(42-27-38(53)29-48(55)46(42)34-61)36-3-7-40(8-4-36)76(66,67)59-13-17-72-21-25-74-23-19-70-15-11-57-51(64)31-50(63)52(65)58-12-16-71-20-24-75-26-22-73-18-14-60-77(68,69)41-9-5-37(6-10-41)45-33-62(2)35-47-43(45)28-39(54)30-49(47)56/h3-10,27-30,44-45,50,59-60,63H,11-26,31-35H2,1-2H3,(H,57,64)(H,58,65)/t44-,45-,50-/m0/s1
• InChIKey: KAACHWJSHZTMPT-JEQRCZIKSA-N
• XLogP: 4.79
• TPSA: 232.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.09
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide (CID 89054718) is (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide.

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

The canonical SMILES for (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1.

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

The InChIKey is KAACHWJSHZTMPT-JEQRCZIKSA-N. The full InChI is InChI=1S/C52H68Cl4N6O13S2/c1-61-32-44(42-27-38(53)29-48(55)46(42)34-61)36-3-7-40(8-4-36)76(66,67)59-13-17-72-21-25-74-23-19-70-15-11-57-51(64)31-50(63)52(65)58-12-16-71-20-24-75-26-22-73-18-14-60-77(68,69)41-9-5-37(6-10-41)45-33-62(2)35-47-43(45)28-39(54)30-49(47)56/h3-10,27-30,44-45,50,59-60,63H,11-26,31-35H2,1-2H3,(H,57,64)(H,58,65)/t44-,45-,50-/m0/s1.

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

(2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide has a molecular weight of 1191.09 g/mol, XLogP of 4.79, 33 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N,N'-bis[2-[2-[2-[2-[[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-hydroxybutanediamide is sourced from PubChem (CID 89054718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).