(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate

C54H92N6O27 — CID 144823231

About (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate (PubChem CID 144823231) has the molecular formula C54H92N6O27 and a molecular weight of 1257.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate
• PubChem CID: 144823231
• Molecular Formula: C54H92N6O27
• Molecular Weight: 1257.34 g/mol
• Exact Mass: 1256.60
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate
• SMILES: CCCOC(OCCNC(=O)CCCCCNC(=O)C(CC(=O)NCCCCCC(=O)NCCO[C@H]1OC(CO[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)C1O)CC(=O)NCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C54H92N6O27/c1-4-21-79-51(29(2)3)80-22-19-57-34(63)12-8-6-10-17-59-50(78)30(25-37(66)56-18-15-40(69)87-60-38(67)13-14-39(60)68)24-36(65)55-16-9-5-7-11-35(64)58-20-23-81-53-48(77)49(86-54-47(76)45(74)42(71)32(27-62)84-54)43(72)33(85-53)28-82-52-46(75)44(73)41(70)31(26-61)83-52/h29-33,41-49,51-54,61-62,70-77H,4-28H2,1-3H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,78)/t30?,31?,32?,33?,41-,42-,43-,44?,45?,46?,47?,48?,49?,51?,52+,53+,54-/m1/s1
• InChIKey: GKICELBLEKUWRD-YFGNJNISSA-N
• XLogP: -6.03
• TPSA: 485.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 40
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.34
LogP ≤ 5	-6.03
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate (CID 144823231) is (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate is CCCOC(OCCNC(=O)CCCCCNC(=O)C(CC(=O)NCCCCCC(=O)NCCO[C@H]1OC(CO[C@H]2OC(CO)[C@@H](O)C(O)C2O)[C@@H](O)C(O[C@H]2OC(CO)[C@@H](O)C(O)C2O)C1O)CC(=O)NCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate?

The InChIKey is GKICELBLEKUWRD-YFGNJNISSA-N. The full InChI is InChI=1S/C54H92N6O27/c1-4-21-79-51(29(2)3)80-22-19-57-34(63)12-8-6-10-17-59-50(78)30(25-37(66)56-18-15-40(69)87-60-38(67)13-14-39(60)68)24-36(65)55-16-9-5-7-11-35(64)58-20-23-81-53-48(77)49(86-54-47(76)45(74)42(71)32(27-62)84-54)43(72)33(85-53)28-82-52-46(75)44(73)41(70)31(26-61)83-52/h29-33,41-49,51-54,61-62,70-77H,4-28H2,1-3H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)(H,59,78)/t30?,31?,32?,33?,41-,42-,43-,44?,45?,46?,47?,48?,49?,51?,52+,53+,54-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate has a molecular weight of 1257.34 g/mol, XLogP of -6.03, 40 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) 3-[[5-[[6-[2-[(2S,5R)-3,5-dihydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-3-[[6-[2-(2-methyl-1-propoxypropoxy)ethylamino]-6-oxohexyl]carbamoyl]-5-oxopentanoyl]amino]propanoate is sourced from PubChem (CID 144823231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).