(2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate

C24H38N4O11 — CID 144823213

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
SMILESC[C@H]1CC[C@H](O)[C@H](OCCNC(=O)CC(NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(=O)NCCO)O1
InChIInChI=1S/C24H38N4O11/c1-15-6-7-17(30)24(38-15)37-13-11-25-19(32)14-16(23(36)26-10-12-29)27-18(31)4-2-3-5-22(35)39-28-20(33)8-9-21(28)34/h15-17,24,29-30H,2-14H2,1H3,(H,25,32)(H,26,36)(H,27,31)/t15-,16?,17-,24+/m0/s1
InChIKeyJGJOIIDLXOQKAX-ZIWCROFMSA-N
MW558.59 g/mol
LogP-1.84
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 144823213) has the molecular formula C24H38N4O11 and a molecular weight of 558.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
PubChem CID144823213
Molecular FormulaC24H38N4O11
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate
SMILESC[C@H]1CC[C@H](O)[C@H](OCCNC(=O)CC(NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(=O)NCCO)O1
InChIInChI=1S/C24H38N4O11/c1-15-6-7-17(30)24(38-15)37-13-11-25-19(32)14-16(23(36)26-10-12-29)27-18(31)4-2-3-5-22(35)39-28-20(33)8-9-21(28)34/h15-17,24,29-30H,2-14H2,1H3,(H,25,32)(H,26,36)(H,27,31)/t15-,16?,17-,24+/m0/s1
InChIKeyJGJOIIDLXOQKAX-ZIWCROFMSA-N
XLogP-1.84
TPSA209.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 5-1.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate (CID 144823213) is (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate is C[C@H]1CC[C@H](O)[C@H](OCCNC(=O)CC(NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)C(=O)NCCO)O1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
The InChIKey is JGJOIIDLXOQKAX-ZIWCROFMSA-N. The full InChI is InChI=1S/C24H38N4O11/c1-15-6-7-17(30)24(38-15)37-13-11-25-19(32)14-16(23(36)26-10-12-29)27-18(31)4-2-3-5-22(35)39-28-20(33)8-9-21(28)34/h15-17,24,29-30H,2-14H2,1H3,(H,25,32)(H,26,36)(H,27,31)/t15-,16?,17-,24+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 558.59 g/mol, XLogP of -1.84, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[1-(2-hydroxyethylamino)-4-[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethylamino]-1,4-dioxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 144823213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).