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

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

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 176727055) has the molecular formula C82H141N13O39 and a molecular weight of 1933.08 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Name	(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
PubChem CID	176727055
Molecular Formula	C82H141N13O39
Molecular Weight	1933.08 g/mol
Exact Mass	1931.94
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
SMILES	O=C(CCCCCNC(=O)CC[C@H](NC(=O)CN(CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C82H141N13O39/c96-43-49-65(112)69(116)73(120)79(130-49)126-36-32-86-53(100)16-6-1-11-27-83-57(104)23-21-47(77(124)90-30-14-3-8-18-55(102)88-34-38-128-81-75(122)71(118)67(114)51(45-98)132-81)92-60(107)41-94(40-59(106)85-29-13-5-10-20-64(111)134-95-62(109)25-26-63(95)110)42-61(108)93-48(78(125)91-31-15-4-9-19-56(103)89-35-39-129-82-76(123)72(119)68(115)52(46-99)133-82)22-24-58(105)84-28-12-2-7-17-54(101)87-33-37-127-80-74(121)70(117)66(113)50(44-97)131-80/h47-52,65-76,79-82,96-99,112-123H,1-46H2,(H,83,104)(H,84,105)(H,85,106)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,124)(H,91,125)(H,92,107)(H,93,108)/t47-,48-,49+,50+,51+,52+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81-,82-/m0/s1
InChIKey	FOBCPYJEHWMVQF-JJAMXKKQSA-N
XLogP	-12.46
TPSA	784.54 Å²
H-Bond Donors	27
H-Bond Acceptors	40
Rotatable Bonds	67
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.08
LogP ≤ 5	-12.46
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 176727055) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is O=C(CCCCCNC(=O)CC[C@H](NC(=O)CN(CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)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-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is FOBCPYJEHWMVQF-JJAMXKKQSA-N. The full InChI is InChI=1S/C82H141N13O39/c96-43-49-65(112)69(116)73(120)79(130-49)126-36-32-86-53(100)16-6-1-11-27-83-57(104)23-21-47(77(124)90-30-14-3-8-18-55(102)88-34-38-128-81-75(122)71(118)67(114)51(45-98)132-81)92-60(107)41-94(40-59(106)85-29-13-5-10-20-64(111)134-95-62(109)25-26-63(95)110)42-61(108)93-48(78(125)91-31-15-4-9-19-56(103)89-35-39-129-82-76(123)72(119)68(115)52(46-99)133-82)22-24-58(105)84-28-12-2-7-17-54(101)87-33-37-127-80-74(121)70(117)66(113)50(44-97)131-80/h47-52,65-76,79-82,96-99,112-123H,1-46H2,(H,83,104)(H,84,105)(H,85,106)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,124)(H,91,125)(H,92,107)(H,93,108)/t47-,48-,49+,50+,51+,52+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81-,82-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 176727055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).