(2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

C52H67Cl3N4O10S — CID 157092846

About (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

(2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 157092846) has the molecular formula C52H67Cl3N4O10S and a molecular weight of 1046.55 g/mol. Its IUPAC name is (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 157092846
• Molecular Formula: C52H67Cl3N4O10S
• Molecular Weight: 1046.55 g/mol
• Exact Mass: 1044.36
• IUPAC Name: (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: Cc1cc(Cl)c2c(c1)C(c1ccc(S(=O)(=O)CCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCCCc3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc1)CN(C)C2
• InChI: InChI=1S/C52H67Cl3N4O10S/c1-35-27-41-43(31-58(2)33-45(41)47(54)28-35)38-12-14-40(15-13-38)70(64,65)26-6-19-67-23-25-69-21-17-57-52(63)50(61)49(60)51(62)56-16-20-68-24-22-66-18-5-4-7-36-8-10-37(11-9-36)44-32-59(3)34-46-42(44)29-39(53)30-48(46)55/h8-15,27-30,43-44,49-50,60-61H,4-7,16-26,31-34H2,1-3H3,(H,56,62)(H,57,63)/t43?,44?,49-,50-/m1/s1
• InChIKey: VNYFQYAHXDOSIK-ZMWKNOKKSA-N
• XLogP: 6.32
• TPSA: 176.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.55
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 157092846) is (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

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

The canonical SMILES for (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is Cc1cc(Cl)c2c(c1)C(c1ccc(S(=O)(=O)CCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCCCc3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc1)CN(C)C2.

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

The InChIKey is VNYFQYAHXDOSIK-ZMWKNOKKSA-N. The full InChI is InChI=1S/C52H67Cl3N4O10S/c1-35-27-41-43(31-58(2)33-45(41)47(54)28-35)38-12-14-40(15-13-38)70(64,65)26-6-19-67-23-25-69-21-17-57-52(63)50(61)49(60)51(62)56-16-20-68-24-22-66-18-5-4-7-36-8-10-37(11-9-36)44-32-59(3)34-46-42(44)29-39(53)30-48(46)55/h8-15,27-30,43-44,49-50,60-61H,4-7,16-26,31-34H2,1-3H3,(H,56,62)(H,57,63)/t43?,44?,49-,50-/m1/s1.

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

(2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1046.55 g/mol, XLogP of 6.32, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[2-[2-[3-[4-(8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-N'-[2-[2-[4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]butoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 157092846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).