(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate

C44H73N7O22 — CID 58538096

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
SMILESO=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H73N7O22/c52-24-26-37(63)39(65)41(67)43(71-26)69-19-17-47-28(54)9-3-1-7-15-45-31(57)22-50(35(61)21-49-30(56)11-5-6-12-36(62)73-51-33(59)13-14-34(51)60)23-32(58)46-16-8-2-4-10-29(55)48-18-20-70-44-42(68)40(66)38(64)27(25-53)72-44/h26-27,37-44,52-53,63-68H,1-25H2,(H,45,57)(H,46,58)(H,47,54)(H,48,55)(H,49,56)/t26-,27-,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeySZGZYUURHAAVPD-ISTVMEETSA-N
MW1052.09 g/mol
LogP-6.68
Rot. Bonds34

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate (PubChem CID 58538096) has the molecular formula C44H73N7O22 and a molecular weight of 1052.09 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
PubChem CID58538096
Molecular FormulaC44H73N7O22
Molecular Weight1052.09 g/mol
Exact Mass1051.48
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
SMILESO=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H73N7O22/c52-24-26-37(63)39(65)41(67)43(71-26)69-19-17-47-28(54)9-3-1-7-15-45-31(57)22-50(35(61)21-49-30(56)11-5-6-12-36(62)73-51-33(59)13-14-34(51)60)23-32(58)46-16-8-2-4-10-29(55)48-18-20-70-44-42(68)40(66)38(64)27(25-53)72-44/h26-27,37-44,52-53,63-68H,1-25H2,(H,45,57)(H,46,58)(H,47,54)(H,48,55)(H,49,56)/t26-,27-,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeySZGZYUURHAAVPD-ISTVMEETSA-N
XLogP-6.68
TPSA428.25 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.09
LogP ≤ 5-6.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate (CID 58538096) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate is O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCC(=O)ON1C(=O)CCC1=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
The InChIKey is SZGZYUURHAAVPD-ISTVMEETSA-N. The full InChI is InChI=1S/C44H73N7O22/c52-24-26-37(63)39(65)41(67)43(71-26)69-19-17-47-28(54)9-3-1-7-15-45-31(57)22-50(35(61)21-49-30(56)11-5-6-12-36(62)73-51-33(59)13-14-34(51)60)23-32(58)46-16-8-2-4-10-29(55)48-18-20-70-44-42(68)40(66)38(64)27(25-53)72-44/h26-27,37-44,52-53,63-68H,1-25H2,(H,45,57)(H,46,58)(H,47,54)(H,48,55)(H,49,56)/t26-,27-,37-,38-,39+,40+,41+,42+,43+,44+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate has a molecular weight of 1052.09 g/mol, XLogP of -6.68, 34 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-oxo-2-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate is sourced from PubChem (CID 58538096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).