(2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

C33H48ClN5O15 — CID 176648878

About (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (PubChem CID 176648878) has the molecular formula C33H48ClN5O15 and a molecular weight of 790.22 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• PubChem CID: 176648878
• Molecular Formula: C33H48ClN5O15
• Molecular Weight: 790.22 g/mol
• Exact Mass: 789.28
• IUPAC Name: (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
• SMILES: NCCOCCNc1c(NCCOCCOCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(Cl)cc3)O2)c(=O)c1=O
• InChI: InChI=1S/C33H48ClN5O15/c34-20-3-1-19(2-4-20)15-23(43)38-17-22(42)28(45)31-25(39-24(44)18-40)21(41)16-33(54-31,32(48)49)53-14-13-52-12-11-51-10-7-37-27-26(29(46)30(27)47)36-6-9-50-8-5-35/h1-4,21-22,25,28,31,36-37,40-42,45H,5-18,35H2,(H,38,43)(H,39,44)(H,48,49)/t21-,22+,25+,28+,31+,33+/m0/s1
• InChIKey: DXUNZZUNHAJYEO-VQMZQVKVSA-N
• XLogP: -3.73
• TPSA: 306.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.22
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid (CID 176648878) is (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is NCCOCCNc1c(NCCOCCOCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(Cl)cc3)O2)c(=O)c1=O.

What is the InChIKey of (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

The InChIKey is DXUNZZUNHAJYEO-VQMZQVKVSA-N. The full InChI is InChI=1S/C33H48ClN5O15/c34-20-3-1-19(2-4-20)15-23(43)38-17-22(42)28(45)31-25(39-24(44)18-40)21(41)16-33(54-31,32(48)49)53-14-13-52-12-11-51-10-7-37-27-26(29(46)30(27)47)36-6-9-50-8-5-35/h1-4,21-22,25,28,31,36-37,40-42,45H,5-18,35H2,(H,38,43)(H,39,44)(H,48,49)/t21-,22+,25+,28+,31+,33+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid has a molecular weight of 790.22 g/mol, XLogP of -3.73, 26 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[2-[2-[2-[[2-[2-(2-aminoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]ethoxy]ethoxy]ethoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid is sourced from PubChem (CID 176648878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).