(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 175889379) has the molecular formula C72H125N13O33 and a molecular weight of 1700.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Name	(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
PubChem CID	175889379
Molecular Formula	C72H125N13O33
Molecular Weight	1700.85 g/mol
Exact Mass	1699.85
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
SMILES	C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCCCCCNC(=O)CN(CC(=O)NCCCCCCNC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C72H125N13O33/c1-41-57(98)61(102)65(106)69(114-41)110-28-24-78-50(91)37-83(38-51(92)79-25-29-111-70-66(107)62(103)58(99)42(2)115-70)35-47(88)75-21-13-7-5-11-19-73-45(86)32-82(34-49(90)77-23-15-9-10-16-56(97)118-85-54(95)17-18-55(85)96)33-46(87)74-20-12-6-8-14-22-76-48(89)36-84(39-52(93)80-26-30-112-71-67(108)63(104)59(100)43(3)116-71)40-53(94)81-27-31-113-72-68(109)64(105)60(101)44(4)117-72/h41-44,57-72,98-109H,5-40H2,1-4H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H,81,94)/t41-,42-,43-,44-,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67-,68?,69+,70+,71+,72+/m0/s1
InChIKey	JVVDDIAWVICSGX-MRKHPVPYSA-N
XLogP	-11.40
TPSA	651.90 Å²
H-Bond Donors	21
H-Bond Acceptors	36
Rotatable Bonds	55
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.85
LogP ≤ 5	-11.40
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

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-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 175889379) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCCCCCNC(=O)CN(CC(=O)NCCCCCCNC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is JVVDDIAWVICSGX-MRKHPVPYSA-N. The full InChI is InChI=1S/C72H125N13O33/c1-41-57(98)61(102)65(106)69(114-41)110-28-24-78-50(91)37-83(38-51(92)79-25-29-111-70-66(107)62(103)58(99)42(2)115-70)35-47(88)75-21-13-7-5-11-19-73-45(86)32-82(34-49(90)77-23-15-9-10-16-56(97)118-85-54(95)17-18-55(85)96)33-46(87)74-20-12-6-8-14-22-76-48(89)36-84(39-52(93)80-26-30-112-71-67(108)63(104)59(100)43(3)116-71)40-53(94)81-27-31-113-72-68(109)64(105)60(101)44(4)117-72/h41-44,57-72,98-109H,5-40H2,1-4H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)(H,77,90)(H,78,91)(H,79,92)(H,80,93)(H,81,94)/t41-,42-,43-,44-,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67-,68?,69+,70+,71+,72+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1700.85 g/mol, XLogP of -11.40, 55 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 175889379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).