(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate

C71H103N7O23 — CID 130396128

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 130396128) has the molecular formula C71H103N7O23 and a molecular weight of 1422.63 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
• PubChem CID: 130396128
• Molecular Formula: C71H103N7O23
• Molecular Weight: 1422.63 g/mol
• Exact Mass: 1421.71
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
• SMILES: C=C1CC2CC[C@]34C[C@@H](O)C(O3)C3CC(O4)[C@H]4OC(CCC4O3)CC(=O)CC3[C@@H](OC)C(CC(O)CNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCC(=O)ON5C(=O)CCC5=O)C(C)C)cc4)O[C@H]3CC3OC(CCC1O2)C[C@@H](C)C3=C
• InChI: InChI=1S/C71H103N7O23/c1-38(2)63(77-59(82)20-24-91-26-27-92-25-21-62(85)101-78-60(83)17-18-61(78)84)68(87)76-50(8-7-23-73-69(72)88)67(86)75-43-11-9-42(10-12-43)37-93-70(89)74-36-45(80)32-56-64(90-6)49-31-44(79)30-47-14-16-53-66(96-47)58-34-57(97-53)65-51(81)35-71(99-58,100-65)22-19-48-29-40(4)52(94-48)15-13-46-28-39(3)41(5)54(95-46)33-55(49)98-56/h9-12,38-39,45-58,63-66,80-81H,4-5,7-8,13-37H2,1-3,6H3,(H,74,89)(H,75,86)(H,76,87)(H,77,82)(H3,72,73,88)/t39-,45?,46?,47?,48?,49?,50?,51-,52?,53?,54?,55+,56?,57?,58?,63+,64-,65?,66+,71-/m1/s1
• InChIKey: FDCNCOAYEUUFFM-CAPQWHIKSA-N
• XLogP: 3.82
• TPSA: 394.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate (CID 130396128) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate is C=C1CC2CC[C@]34C[C@@H](O)C(O3)C3CC(O4)[C@H]4OC(CCC4O3)CC(=O)CC3[C@@H](OC)C(CC(O)CNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCC(=O)ON5C(=O)CCC5=O)C(C)C)cc4)O[C@H]3CC3OC(CCC1O2)C[C@@H](C)C3=C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

The InChIKey is FDCNCOAYEUUFFM-CAPQWHIKSA-N. The full InChI is InChI=1S/C71H103N7O23/c1-38(2)63(77-59(82)20-24-91-26-27-92-25-21-62(85)101-78-60(83)17-18-61(78)84)68(87)76-50(8-7-23-73-69(72)88)67(86)75-43-11-9-42(10-12-43)37-93-70(89)74-36-45(80)32-56-64(90-6)49-31-44(79)30-47-14-16-53-66(96-47)58-34-57(97-53)65-51(81)35-71(99-58,100-65)22-19-48-29-40(4)52(94-48)15-13-46-28-39(3)41(5)54(95-46)33-55(49)98-56/h9-12,38-39,45-58,63-66,80-81H,4-5,7-8,13-37H2,1-3,6H3,(H,74,89)(H,75,86)(H,76,87)(H,77,82)(H3,72,73,88)/t39-,45?,46?,47?,48?,49?,50?,51-,52?,53?,54?,55+,56?,57?,58?,63+,64-,65?,66+,71-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 1422.63 g/mol, XLogP of 3.82, 27 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[[2-hydroxy-3-[(1R,12R,16S,19R,28S,33R)-33-hydroxy-19-methoxy-12-methyl-6,13-dimethylidene-22-oxo-17,35,36,37,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.127,31.016,20]tetracontan-18-yl]propyl]carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 130396128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).