(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate

C165H191N27O53 — CID 157361300

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate
SMILESO=C(CCCC(=O)NCCOCCOCCNC(=O)CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O=C(CCCC(=O)NCCOCCOCCNC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCCOCCOCCNC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C39H48N6O12.C37H44N6O12.C34H39N5O11.C28H28N4O8.C27H32N6O10/c46-30(40-20-5-4-19-39(29-7-2-1-3-8-29)36(52)43-38(54)44-37(39)53)9-6-10-31(47)41-21-23-55-25-26-56-24-22-42-32(48)16-13-27-11-14-28(15-12-27)35(51)57-45-33(49)17-18-34(45)50;44-28(38-18-5-4-17-37(27-7-2-1-3-8-27)34(50)41-36(52)42-35(37)51)9-6-10-29(45)39-19-21-53-23-24-54-22-20-40-32(48)25-11-13-26(14-12-25)33(49)55-43-30(46)15-16-31(43)47;40-26(9-5-2-6-16-34(25-7-3-1-4-8-25)31(45)37-33(47)38-32(34)46)35-17-19-48-21-22-49-20-18-36-29(43)23-10-12-24(13-11-23)30(44)50-39-27(41)14-15-28(39)42;33-21(29-17-18-10-12-19(13-11-18)24(36)40-32-22(34)14-15-23(32)35)9-5-2-6-16-28(20-7-3-1-4-8-20)25(37)30-27(39)31-26(28)38;34-18(9-5-2-6-13-27(17-7-3-1-4-8-17)24(40)31-26(42)32-25(27)41)29-16-20(36)30-15-19(35)28-14-12-23(39)43-33-21(37)10-11-22(33)38/h1-3,7-8,11-12,14-15H,4-6,9-10,13,16-26H2,(H,40,46)(H,41,47)(H,42,48)(H2,43,44,52,53,54);1-3,7-8,11-14H,4-6,9-10,15-24H2,(H,38,44)(H,39,45)(H,40,48)(H2,41,42,50,51,52);1,3-4,7-8,10-13H,2,5-6,9,14-22H2,(H,35,40)(H,36,43)(H2,37,38,45,46,47);1,3-4,7-8,10-13H,2,5-6,9,14-17H2,(H,29,33)(H2,30,31,37,38,39);1,3-4,7-8H,2,5-6,9-16H2,(H,28,35)(H,29,34)(H,30,36)(H2,31,32,40,41,42)
InChIKeyBIRBARBSAUSEOS-UHFFFAOYSA-N
MW3400.48 g/mol
LogP2.82
Rot. Bonds91

About (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate (PubChem CID 157361300) has the molecular formula C165H191N27O53 and a molecular weight of 3400.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate
PubChem CID157361300
Molecular FormulaC165H191N27O53
Molecular Weight3400.48 g/mol
Exact Mass3398.31
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate
SMILESO=C(CCCC(=O)NCCOCCOCCNC(=O)CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O=C(CCCC(=O)NCCOCCOCCNC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCCOCCOCCNC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C39H48N6O12.C37H44N6O12.C34H39N5O11.C28H28N4O8.C27H32N6O10/c46-30(40-20-5-4-19-39(29-7-2-1-3-8-29)36(52)43-38(54)44-37(39)53)9-6-10-31(47)41-21-23-55-25-26-56-24-22-42-32(48)16-13-27-11-14-28(15-12-27)35(51)57-45-33(49)17-18-34(45)50;44-28(38-18-5-4-17-37(27-7-2-1-3-8-27)34(50)41-36(52)42-35(37)51)9-6-10-29(45)39-19-21-53-23-24-54-22-20-40-32(48)25-11-13-26(14-12-25)33(49)55-43-30(46)15-16-31(43)47;40-26(9-5-2-6-16-34(25-7-3-1-4-8-25)31(45)37-33(47)38-32(34)46)35-17-19-48-21-22-49-20-18-36-29(43)23-10-12-24(13-11-23)30(44)50-39-27(41)14-15-28(39)42;33-21(29-17-18-10-12-19(13-11-18)24(36)40-32-22(34)14-15-23(32)35)9-5-2-6-16-28(20-7-3-1-4-8-20)25(37)30-27(39)31-26(28)38;34-18(9-5-2-6-13-27(17-7-3-1-4-8-17)24(40)31-26(42)32-25(27)41)29-16-20(36)30-15-19(35)28-14-12-23(39)43-33-21(37)10-11-22(33)38/h1-3,7-8,11-12,14-15H,4-6,9-10,13,16-26H2,(H,40,46)(H,41,47)(H,42,48)(H2,43,44,52,53,54);1-3,7-8,11-14H,4-6,9-10,15-24H2,(H,38,44)(H,39,45)(H,40,48)(H2,41,42,50,51,52);1,3-4,7-8,10-13H,2,5-6,9,14-22H2,(H,35,40)(H,36,43)(H2,37,38,45,46,47);1,3-4,7-8,10-13H,2,5-6,9,14-17H2,(H,29,33)(H2,30,31,37,38,39);1,3-4,7-8H,2,5-6,9-16H2,(H,28,35)(H,29,34)(H,30,36)(H2,31,32,40,41,42)
InChIKeyBIRBARBSAUSEOS-UHFFFAOYSA-N
XLogP2.82
TPSA1099.33 Ų
H-Bond Donors22
H-Bond Acceptors53
Rotatable Bonds91
Heavy Atoms245
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003400.48
LogP ≤ 52.82
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate (CID 157361300) is (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate is O=C(CCCC(=O)NCCOCCOCCNC(=O)CCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O=C(CCCC(=O)NCCOCCOCCNC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1)NCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCC(=O)NCC(=O)NCCC(=O)ON1C(=O)CCC1=O.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCCOCCOCCNC(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1.O=C(CCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O)NCc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate?
The InChIKey is BIRBARBSAUSEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O12.C37H44N6O12.C34H39N5O11.C28H28N4O8.C27H32N6O10/c46-30(40-20-5-4-19-39(29-7-2-1-3-8-29)36(52)43-38(54)44-37(39)53)9-6-10-31(47)41-21-23-55-25-26-56-24-22-42-32(48)16-13-27-11-14-28(15-12-27)35(51)57-45-33(49)17-18-34(45)50;44-28(38-18-5-4-17-37(27-7-2-1-3-8-27)34(50)41-36(52)42-35(37)51)9-6-10-29(45)39-19-21-53-23-24-54-22-20-40-32(48)25-11-13-26(14-12-25)33(49)55-43-30(46)15-16-31(43)47;40-26(9-5-2-6-16-34(25-7-3-1-4-8-25)31(45)37-33(47)38-32(34)46)35-17-19-48-21-22-49-20-18-36-29(43)23-10-12-24(13-11-23)30(44)50-39-27(41)14-15-28(39)42;33-21(29-17-18-10-12-19(13-11-18)24(36)40-32-22(34)14-15-23(32)35)9-5-2-6-16-28(20-7-3-1-4-8-20)25(37)30-27(39)31-26(28)38;34-18(9-5-2-6-13-27(17-7-3-1-4-8-17)24(40)31-26(42)32-25(27)41)29-16-20(36)30-15-19(35)28-14-12-23(39)43-33-21(37)10-11-22(33)38/h1-3,7-8,11-12,14-15H,4-6,9-10,13,16-26H2,(H,40,46)(H,41,47)(H,42,48)(H2,43,44,52,53,54);1-3,7-8,11-14H,4-6,9-10,15-24H2,(H,38,44)(H,39,45)(H,40,48)(H2,41,42,50,51,52);1,3-4,7-8,10-13H,2,5-6,9,14-22H2,(H,35,40)(H,36,43)(H2,37,38,45,46,47);1,3-4,7-8,10-13H,2,5-6,9,14-17H2,(H,29,33)(H2,30,31,37,38,39);1,3-4,7-8H,2,5-6,9-16H2,(H,28,35)(H,29,34)(H,30,36)(H2,31,32,40,41,42).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate has a molecular weight of 3400.48 g/mol, XLogP of 2.82, 91 rotatable bonds, 22 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-oxo-3-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylamino]propyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[[5-oxo-5-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butylamino]pentanoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]acetyl]amino]acetyl]amino]propanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[2-[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoate;(2,5-dioxopyrrolidin-1-yl) 4-[[6-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)hexanoylamino]methyl]benzoate is sourced from PubChem (CID 157361300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).