2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid

C84H131N7O42 — CID 175786234

About 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid

2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid (PubChem CID 175786234) has the molecular formula C84H131N7O42 and a molecular weight of 1910.98 g/mol. Its IUPAC name is 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid
• PubChem CID: 175786234
• Molecular Formula: C84H131N7O42
• Molecular Weight: 1910.98 g/mol
• Exact Mass: 1909.83
• IUPAC Name: 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCCCCNCCCNCCCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NCC(=O)C(=O)C(=O)C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C84H131N7O42/c1-49(92)119-43-62-71(122-52(4)95)74(125-55(7)98)77(128-58(10)101)81(131-62)116-37-17-13-16-28-85-29-20-30-86-31-23-36-113-46-84(91-42-61(104)69(109)70(110)80(111)112,47-114-40-26-67(107)89-34-21-32-87-65(105)24-14-18-38-117-82-78(129-59(11)102)75(126-56(8)99)72(123-53(5)96)63(132-82)44-120-50(2)93)48-115-41-27-68(108)90-35-22-33-88-66(106)25-15-19-39-118-83-79(130-60(12)103)76(127-57(9)100)73(124-54(6)97)64(133-83)45-121-51(3)94/h62-64,71-79,81-83,85-86,91H,13-48H2,1-12H3,(H,87,105)(H,88,106)(H,89,107)(H,90,108)(H,111,112)/t62-,63-,64-,71-,72-,73-,74+,75+,76+,77+,78+,79?,81+,82+,83+,84?/m1/s1
• InChIKey: ORZXNUMUVDGELG-ZOPKSROESA-N
• XLogP: -2.05
• TPSA: 639.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 68
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.98
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid?

The IUPAC name of 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid (CID 175786234) is 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid.

What is the SMILES notation for 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid?

The canonical SMILES for 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid is CC(=O)OC[C@H]1O[C@H](OCCCCCNCCCNCCCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2OC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NCC(=O)C(=O)C(=O)C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid?

The InChIKey is ORZXNUMUVDGELG-ZOPKSROESA-N. The full InChI is InChI=1S/C84H131N7O42/c1-49(92)119-43-62-71(122-52(4)95)74(125-55(7)98)77(128-58(10)101)81(131-62)116-37-17-13-16-28-85-29-20-30-86-31-23-36-113-46-84(91-42-61(104)69(109)70(110)80(111)112,47-114-40-26-67(107)89-34-21-32-87-65(105)24-14-18-38-117-82-78(129-59(11)102)75(126-56(8)99)72(123-53(5)96)63(132-82)44-120-50(2)93)48-115-41-27-68(108)90-35-22-33-88-66(106)25-15-19-39-118-83-79(130-60(12)103)76(127-57(9)100)73(124-54(6)97)64(133-83)45-121-51(3)94/h62-64,71-79,81-83,85-86,91H,13-48H2,1-12H3,(H,87,105)(H,88,106)(H,89,107)(H,90,108)(H,111,112)/t62-,63-,64-,71-,72-,73-,74+,75+,76+,77+,78+,79?,81+,82+,83+,84?/m1/s1.

What are the key properties of 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid?

2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid has a molecular weight of 1910.98 g/mol, XLogP of -2.05, 68 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-trioxo-5-[[1-[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-[3-[5-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylamino]propylamino]propoxy]propan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 175786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).