(2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate

C49H80N8O25 — CID 176537557

About (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate (PubChem CID 176537557) has the molecular formula C49H80N8O25 and a molecular weight of 1181.21 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate
• PubChem CID: 176537557
• Molecular Formula: C49H80N8O25
• Molecular Weight: 1181.21 g/mol
• Exact Mass: 1180.52
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate
• SMILES: O=C=C(CNC(=O)CN(CC(=O)NCCOC1CC(O)CC(CO)O1)CC(=O)NCCO[C@@H]1CC(O)[C@H](O)C(CO)O1)NC(CCCCNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C49H80N8O25/c58-24-28(20-54-38(67)23-56(21-36(65)51-11-14-76-42-18-29(62)17-30(25-59)79-42)22-37(66)52-12-15-77-43-19-32(63)44(71)33(26-60)80-43)55-31(48(75)53-13-16-78-49-47(74)46(73)45(72)34(27-61)81-49)5-3-4-10-50-35(64)6-1-2-7-41(70)82-57-39(68)8-9-40(57)69/h29-34,42-47,49,55,59-63,71-74H,1-23,25-27H2,(H,50,64)(H,51,65)(H,52,66)(H,53,75)(H,54,67)/t29?,30?,31?,32?,33?,34?,42?,43-,44-,45+,46?,47?,49-/m0/s1
• InChIKey: BZBWOXYJXRLIMD-PVFKWKNOSA-N
• XLogP: -8.58
• TPSA: 478.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.21
LogP ≤ 5	-8.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate (CID 176537557) is (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate is O=C=C(CNC(=O)CN(CC(=O)NCCOC1CC(O)CC(CO)O1)CC(=O)NCCO[C@@H]1CC(O)[C@H](O)C(CO)O1)NC(CCCCNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)C1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate?

The InChIKey is BZBWOXYJXRLIMD-PVFKWKNOSA-N. The full InChI is InChI=1S/C49H80N8O25/c58-24-28(20-54-38(67)23-56(21-36(65)51-11-14-76-42-18-29(62)17-30(25-59)79-42)22-37(66)52-12-15-77-43-19-32(63)44(71)33(26-60)80-43)55-31(48(75)53-13-16-78-49-47(74)46(73)45(72)34(27-61)81-49)5-3-4-10-50-35(64)6-1-2-7-41(70)82-57-39(68)8-9-40(57)69/h29-34,42-47,49,55,59-63,71-74H,1-23,25-27H2,(H,50,64)(H,51,65)(H,52,66)(H,53,75)(H,54,67)/t29?,30?,31?,32?,33?,34?,42?,43-,44-,45+,46?,47?,49-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate has a molecular weight of 1181.21 g/mol, XLogP of -8.58, 37 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[5-[[3-[[2-[[2-[2-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-[2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]amino]acetyl]amino]-1-oxoprop-1-en-2-yl]amino]-6-oxo-6-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoate is sourced from PubChem (CID 176537557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).