(2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide

C66H88Cl4N10O16 — CID 130267782

About (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide

(2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide (PubChem CID 130267782) has the molecular formula C66H88Cl4N10O16 and a molecular weight of 1419.30 g/mol. Its IUPAC name is (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide
• PubChem CID: 130267782
• Molecular Formula: C66H88Cl4N10O16
• Molecular Weight: 1419.30 g/mol
• Exact Mass: 1416.51
• IUPAC Name: (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](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/C66H88Cl4N10O16/c1-77-39-53(51-35-49(67)37-57(69)55(51)41-77)45-5-3-7-47(33-45)59-43-79(75-73-59)11-15-89-19-23-93-27-31-95-29-25-91-21-17-87-13-9-71-65(85)63(83)61(81)62(82)64(84)66(86)72-10-14-88-18-22-92-26-30-96-32-28-94-24-20-90-16-12-80-44-60(74-76-80)48-8-4-6-46(34-48)54-40-78(2)42-56-52(54)36-50(68)38-58(56)70/h3-8,33-38,43-44,53-54,61-64,81-84H,9-32,39-42H2,1-2H3,(H,71,85)(H,72,86)/t53-,54-,61-,62+,63+,64-/m0/s1
• InChIKey: KVBSJBAZHRZMGO-MGAGBVOCSA-N
• XLogP: 4.51
• TPSA: 299.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.30
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide?

The IUPAC name of (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide (CID 130267782) is (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide.

What is the SMILES notation for (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide?

The canonical SMILES for (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cn(CCOCCOCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](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,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide?

The InChIKey is KVBSJBAZHRZMGO-MGAGBVOCSA-N. The full InChI is InChI=1S/C66H88Cl4N10O16/c1-77-39-53(51-35-49(67)37-57(69)55(51)41-77)45-5-3-7-47(33-45)59-43-79(75-73-59)11-15-89-19-23-93-27-31-95-29-25-91-21-17-87-13-9-71-65(85)63(83)61(81)62(82)64(84)66(86)72-10-14-88-18-22-92-26-30-96-32-28-94-24-20-90-16-12-80-44-60(74-76-80)48-8-4-6-46(34-48)54-40-78(2)42-56-52(54)36-50(68)38-58(56)70/h3-8,33-38,43-44,53-54,61-64,81-84H,9-32,39-42H2,1-2H3,(H,71,85)(H,72,86)/t53-,54-,61-,62+,63+,64-/m0/s1.

What are the key properties of (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide?

(2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide has a molecular weight of 1419.30 g/mol, XLogP of 4.51, 45 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-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]-2,3,4,5-tetrahydroxyhexanediamide is sourced from PubChem (CID 130267782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).