(2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

C56H64Cl4N10O8 — CID 130267846

About (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

(2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 130267846) has the molecular formula C56H64Cl4N10O8 and a molecular weight of 1147.00 g/mol. Its IUPAC name is (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 130267846
• Molecular Formula: C56H64Cl4N10O8
• Molecular Weight: 1147.00 g/mol
• Exact Mass: 1144.37
• IUPAC Name: (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnnc(NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNc4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cnn4)c3)c2)C1
• InChI: InChI=1S/C56H64Cl4N10O8/c1-69-31-45(43-25-41(57)27-49(59)47(43)33-69)37-7-3-5-35(21-37)39-23-51(67-65-29-39)61-9-13-75-17-19-77-15-11-63-55(73)53(71)54(72)56(74)64-12-16-78-20-18-76-14-10-62-52-24-40(30-66-68-52)36-6-4-8-38(22-36)46-32-70(2)34-48-44(46)26-42(58)28-50(48)60/h3-8,21-30,45-46,53-54,71-72H,9-20,31-34H2,1-2H3,(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t45-,46-,53+,54+/m0/s1
• InChIKey: KJOKSARTCLERML-CMVUIMALSA-N
• XLogP: 6.91
• TPSA: 217.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1147.00
LogP ≤ 5	6.91
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 (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 130267846) is (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

What is the SMILES notation for (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The canonical SMILES for (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cnnc(NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNc4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cnn4)c3)c2)C1.

What is the InChIKey of (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The InChIKey is KJOKSARTCLERML-CMVUIMALSA-N. The full InChI is InChI=1S/C56H64Cl4N10O8/c1-69-31-45(43-25-41(57)27-49(59)47(43)33-69)37-7-3-5-35(21-37)39-23-51(67-65-29-39)61-9-13-75-17-19-77-15-11-63-55(73)53(71)54(72)56(74)64-12-16-78-20-18-76-14-10-62-52-24-40(30-66-68-52)36-6-4-8-38(22-36)46-32-70(2)34-48-44(46)26-42(58)28-50(48)60/h3-8,21-30,45-46,53-54,71-72H,9-20,31-34H2,1-2H3,(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t45-,46-,53+,54+/m0/s1.

What are the key properties of (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

(2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1147.00 g/mol, XLogP of 6.91, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N,N'-bis[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-3-yl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 130267846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).