(2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C35H50ClN5O13 — CID 176648945

About (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 176648945) has the molecular formula C35H50ClN5O13 and a molecular weight of 784.26 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 176648945
• Molecular Formula: C35H50ClN5O13
• Molecular Weight: 784.26 g/mol
• Exact Mass: 783.31
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NCCOCCNc1c(NCCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(Cl)cc3)O2)c(=O)c1=O
• InChI: InChI=1S/C35H50ClN5O13/c1-20(42)37-12-15-52-16-13-39-29-28(31(48)32(29)49)38-11-5-3-4-6-14-53-35(34(50)51)18-24(44)27(41-21(2)43)33(54-35)30(47)25(45)19-40-26(46)17-22-7-9-23(36)10-8-22/h7-10,24-25,27,30,33,38-39,44-45,47H,3-6,11-19H2,1-2H3,(H,37,42)(H,40,46)(H,41,43)(H,50,51)/t24-,25+,27+,30+,33+,35+/m0/s1
• InChIKey: RMTXZDSHPGXECE-WMQUVVHASA-N
• XLogP: -0.99
• TPSA: 271.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.26
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 176648945) is (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)NCCOCCNc1c(NCCCCCCO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[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)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is RMTXZDSHPGXECE-WMQUVVHASA-N. The full InChI is InChI=1S/C35H50ClN5O13/c1-20(42)37-12-15-52-16-13-39-29-28(31(48)32(29)49)38-11-5-3-4-6-14-53-35(34(50)51)18-24(44)27(41-21(2)43)33(54-35)30(47)25(45)19-40-26(46)17-22-7-9-23(36)10-8-22/h7-10,24-25,27,30,33,38-39,44-45,47H,3-6,11-19H2,1-2H3,(H,37,42)(H,40,46)(H,41,43)(H,50,51)/t24-,25+,27+,30+,33+,35+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 784.26 g/mol, XLogP of -0.99, 24 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-2-[6-[[2-[2-(2-acetamidoethoxy)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]hexoxy]-6-[(1R,2R)-3-[[2-(4-chlorophenyl)acetyl]amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176648945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).