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

C64H84Cl4N10O14 — CID 129157968

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

(2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 129157968) has the molecular formula C64H84Cl4N10O14 and a molecular weight of 1359.24 g/mol. Its IUPAC name is (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 129157968
• Molecular Formula: C64H84Cl4N10O14
• Molecular Weight: 1359.24 g/mol
• Exact Mass: 1356.49
• IUPAC Name: (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCOCCOCCn4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)nn4)nn3)c2)C1
• InChI: InChI=1S/C64H84Cl4N10O14/c1-75-39-53(51-35-49(65)37-57(67)55(51)41-75)45-5-3-7-47(33-45)59-43-77(73-71-59)11-15-85-19-23-89-27-31-91-29-25-87-21-17-83-13-9-69-63(81)61(79)62(80)64(82)70-10-14-84-18-22-88-26-30-92-32-28-90-24-20-86-16-12-78-44-60(72-74-78)48-8-4-6-46(34-48)54-40-76(2)42-56-52(54)36-50(66)38-58(56)68/h3-8,33-38,43-44,53-54,61-62,79-80H,9-32,39-42H2,1-2H3,(H,69,81)(H,70,82)/t53-,54-,61+,62+/m0/s1
• InChIKey: QFRHZYFOPVUNIH-UNFOPTSASA-N
• XLogP: 5.79
• TPSA: 258.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.24
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 129157968) is (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

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

The canonical SMILES for (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCOCCOCCn4cc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)nn4)nn3)c2)C1.

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

The InChIKey is QFRHZYFOPVUNIH-UNFOPTSASA-N. The full InChI is InChI=1S/C64H84Cl4N10O14/c1-75-39-53(51-35-49(65)37-57(67)55(51)41-75)45-5-3-7-47(33-45)59-43-77(73-71-59)11-15-85-19-23-89-27-31-91-29-25-87-21-17-83-13-9-69-63(81)61(79)62(80)64(82)70-10-14-84-18-22-88-26-30-92-32-28-90-24-20-86-16-12-78-44-60(72-74-78)48-8-4-6-46(34-48)54-40-76(2)42-56-52(54)36-50(66)38-58(56)68/h3-8,33-38,43-44,53-54,61-62,79-80H,9-32,39-42H2,1-2H3,(H,69,81)(H,70,82)/t53-,54-,61+,62+/m0/s1.

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

(2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1359.24 g/mol, XLogP of 5.79, 43 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N,N'-bis[2-[2-[2-[2-[2-[2-[4-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 129157968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).