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

C44H74N6O19 — CID 118013662

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate

SMILESC[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O

InChIInChI=1S/C44H74N6O19/c1-26-36(58)38(60)40(62)43(67-26)65-24-22-46-30(52)14-6-5-13-29(51)45-20-11-9-12-28(42(64)48-21-10-3-4-17-35(57)69-50-33(55)18-19-34(50)56)49-32(54)16-8-7-15-31(53)47-23-25-66-44-41(63)39(61)37(59)27(2)68-44/h26-28,36-41,43-44,58-63H,3-25H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,64)(H,49,54)/t26-,27-,28-,36+,37+,38+,39+,40-,41-,43+,44+/m0/s1

InChIKeyNTEQZLACUKVUGT-ORVAYPJJSA-N

MW991.10 g/mol

LogP-2.92

Rot. Bonds32

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

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate (PubChem CID 118013662) has the molecular formula C44H74N6O19 and a molecular weight of 991.10 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate.

Molecular Properties

Compound Name	(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
PubChem CID	118013662
Molecular Formula	C44H74N6O19
Molecular Weight	991.10 g/mol
Exact Mass	990.50
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
SMILES	C[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C44H74N6O19/c1-26-36(58)38(60)40(62)43(67-26)65-24-22-46-30(52)14-6-5-13-29(51)45-20-11-9-12-28(42(64)48-21-10-3-4-17-35(57)69-50-33(55)18-19-34(50)56)49-32(54)16-8-7-15-31(53)47-23-25-66-44-41(63)39(61)37(59)27(2)68-44/h26-28,36-41,43-44,58-63H,3-25H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,64)(H,49,54)/t26-,27-,28-,36+,37+,38+,39+,40-,41-,43+,44+/m0/s1
InChIKey	NTEQZLACUKVUGT-ORVAYPJJSA-N
XLogP	-2.92
TPSA	367.48 Å²
H-Bond Donors	11
H-Bond Acceptors	19
Rotatable Bonds	32
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.10
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate (CID 118013662) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is NTEQZLACUKVUGT-ORVAYPJJSA-N. The full InChI is InChI=1S/C44H74N6O19/c1-26-36(58)38(60)40(62)43(67-26)65-24-22-46-30(52)14-6-5-13-29(51)45-20-11-9-12-28(42(64)48-21-10-3-4-17-35(57)69-50-33(55)18-19-34(50)56)49-32(54)16-8-7-15-31(53)47-23-25-66-44-41(63)39(61)37(59)27(2)68-44/h26-28,36-41,43-44,58-63H,3-25H2,1-2H3,(H,45,51)(H,46,52)(H,47,53)(H,48,64)(H,49,54)/t26-,27-,28-,36+,37+,38+,39+,40-,41-,43+,44+/m0/s1.

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

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate has a molecular weight of 991.10 g/mol, XLogP of -2.92, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate is sourced from PubChem (CID 118013662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).