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

C56H68Cl4N6O12 — CID 170343738

IUPAC(2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
InChIInChI=1S/C56H68Cl4N6O12/c1-63-31-45(43-25-39(57)27-49(59)47(43)33-63)35-3-5-37-29-65(55(71)41(37)23-35)9-13-75-17-21-77-19-15-73-11-7-61-53(69)51(67)52(68)54(70)62-8-12-74-16-20-78-22-18-76-14-10-66-30-38-6-4-36(24-42(38)56(66)72)46-32-64(2)34-48-44(46)26-40(58)28-50(48)60/h3-6,23-28,45-46,51-52,67-68H,7-22,29-34H2,1-2H3,(H,61,69)(H,62,70)/t45?,46?,51-,52-/m0/s1
InChIKeyMJUOHIDHLGPTGP-AKZRWHBUSA-N
MW1159.00 g/mol
LogP5.12
Rot. Bonds29

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

(2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 170343738) has the molecular formula C56H68Cl4N6O12 and a molecular weight of 1159.00 g/mol. Its IUPAC name is (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

Compound Name(2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
PubChem CID170343738
Molecular FormulaC56H68Cl4N6O12
Molecular Weight1159.00 g/mol
Exact Mass1156.36
IUPAC Name(2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
InChIInChI=1S/C56H68Cl4N6O12/c1-63-31-45(43-25-39(57)27-49(59)47(43)33-63)35-3-5-37-29-65(55(71)41(37)23-35)9-13-75-17-21-77-19-15-73-11-7-61-53(69)51(67)52(68)54(70)62-8-12-74-16-20-78-22-18-76-14-10-66-30-38-6-4-36(24-42(38)56(66)72)46-32-64(2)34-48-44(46)26-40(58)28-50(48)60/h3-6,23-28,45-46,51-52,67-68H,7-22,29-34H2,1-2H3,(H,61,69)(H,62,70)/t45?,46?,51-,52-/m0/s1
InChIKeyMJUOHIDHLGPTGP-AKZRWHBUSA-N
XLogP5.12
TPSA201.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.00
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
The IUPAC name of (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 170343738) is (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.
What is the SMILES notation for (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
The canonical SMILES for (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1.
What is the InChIKey of (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
The InChIKey is MJUOHIDHLGPTGP-AKZRWHBUSA-N. The full InChI is InChI=1S/C56H68Cl4N6O12/c1-63-31-45(43-25-39(57)27-49(59)47(43)33-63)35-3-5-37-29-65(55(71)41(37)23-35)9-13-75-17-21-77-19-15-73-11-7-61-53(69)51(67)52(68)54(70)62-8-12-74-16-20-78-22-18-76-14-10-66-30-38-6-4-36(24-42(38)56(66)72)46-32-64(2)34-48-44(46)26-40(58)28-50(48)60/h3-6,23-28,45-46,51-52,67-68H,7-22,29-34H2,1-2H3,(H,61,69)(H,62,70)/t45?,46?,51-,52-/m0/s1.
What are the key properties of (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?
(2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1159.00 g/mol, XLogP of 5.12, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,N'-bis[2-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 170343738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).