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

C58H66Cl4N8O8 — CID 129158216

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]-2-pyridinyl]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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 129158216) has the molecular formula C58H66Cl4N8O8 and a molecular weight of 1145.03 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]-2-pyridinyl]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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 129158216
• Molecular Formula: C58H66Cl4N8O8
• Molecular Weight: 1145.03 g/mol
• Exact Mass: 1142.38
• 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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNc4ccc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)c2)C1
• InChI: InChI=1S/C58H66Cl4N8O8/c1-69-33-47(45-27-43(59)29-51(61)49(45)35-69)39-7-3-5-37(25-39)41-9-11-53(67-31-41)63-13-17-75-21-23-77-19-15-65-57(73)55(71)56(72)58(74)66-16-20-78-24-22-76-18-14-64-54-12-10-42(32-68-54)38-6-4-8-40(26-38)48-34-70(2)36-50-46(48)28-44(60)30-52(50)62/h3-12,25-32,47-48,55-56,71-72H,13-24,33-36H2,1-2H3,(H,63,67)(H,64,68)(H,65,73)(H,66,74)/t47-,48-,55+,56+/m0/s1
• InChIKey: GGASTQJURODIDZ-PWOGTZKDSA-N
• XLogP: 8.12
• TPSA: 191.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.03
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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]-2-pyridinyl]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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 129158216) 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]-2-pyridinyl]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]-2-pyridinyl]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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNc4ccc(-c5cccc([C@@H]6CN(C)Cc7c(Cl)cc(Cl)cc76)c5)cn4)nc3)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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The InChIKey is GGASTQJURODIDZ-PWOGTZKDSA-N. The full InChI is InChI=1S/C58H66Cl4N8O8/c1-69-33-47(45-27-43(59)29-51(61)49(45)35-69)39-7-3-5-37(25-39)41-9-11-53(67-31-41)63-13-17-75-21-23-77-19-15-65-57(73)55(71)56(72)58(74)66-16-20-78-24-22-76-18-14-64-54-12-10-42(32-68-54)38-6-4-8-40(26-38)48-34-70(2)36-50-46(48)28-44(60)30-52(50)62/h3-12,25-32,47-48,55-56,71-72H,13-24,33-36H2,1-2H3,(H,63,67)(H,64,68)(H,65,73)(H,66,74)/t47-,48-,55+,56+/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]-2-pyridinyl]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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1145.03 g/mol, XLogP of 8.12, 27 rotatable bonds, 6 hydrogen bond donors, and 14 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]-2-pyridinyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 129158216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).