(2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

C46H54Cl4N4O14S2 — CID 163788913

About (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide

(2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (PubChem CID 163788913) has the molecular formula C46H54Cl4N4O14S2 and a molecular weight of 1092.90 g/mol. Its IUPAC name is (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

Molecular Properties

• Compound Name: (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• PubChem CID: 163788913
• Molecular Formula: C46H54Cl4N4O14S2
• Molecular Weight: 1092.90 g/mol
• Exact Mass: 1090.18
• IUPAC Name: (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
• SMILES: O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1
• InChI: InChI=1S/C46H54Cl4N4O14S2/c47-29-25-37-35(39(49)27-29)9-11-41(37)67-31-1-5-33(6-2-31)69(59,60)53-15-19-65-23-21-63-17-13-51-45(57)43(55)44(56)46(58)52-14-18-64-22-24-66-20-16-54-70(61,62)34-7-3-32(4-8-34)68-42-12-10-36-38(42)26-30(48)28-40(36)50/h1-8,25-28,41-44,53-56H,9-24H2,(H,51,57)(H,52,58)/t41-,42-,43-,44-/m1/s1
• InChIKey: MUYXOBWTMCIWRS-OWIHLRRYSA-N
• XLogP: 4.71
• TPSA: 246.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.90
LogP ≤ 5	4.71
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-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The IUPAC name of (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide (CID 163788913) is (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide.

What is the SMILES notation for (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The canonical SMILES for (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1.

What is the InChIKey of (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

The InChIKey is MUYXOBWTMCIWRS-OWIHLRRYSA-N. The full InChI is InChI=1S/C46H54Cl4N4O14S2/c47-29-25-37-35(39(49)27-29)9-11-41(37)67-31-1-5-33(6-2-31)69(59,60)53-15-19-65-23-21-63-17-13-51-45(57)43(55)44(56)46(58)52-14-18-64-22-24-66-20-16-54-70(61,62)34-7-3-32(4-8-34)68-42-12-10-36-38(42)26-30(48)28-40(36)50/h1-8,25-28,41-44,53-56H,9-24H2,(H,51,57)(H,52,58)/t41-,42-,43-,44-/m1/s1.

What are the key properties of (2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide?

(2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide has a molecular weight of 1092.90 g/mol, XLogP of 4.71, 29 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-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide is sourced from PubChem (CID 163788913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).