(2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate

C40H58N6O9 — CID 167031730

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C40H58N6O9/c1-25(34(50)41-22-15-18-31(49)55-46-29(47)19-20-30(46)48)21-23-43(10)36(52)32(38(2,3)4)42-35(51)33(45(12)37(53)54-39(5,6)7)40(8,9)27-24-44(11)28-17-14-13-16-26(27)28/h13-14,16-17,21,24,32-33H,15,18-20,22-23H2,1-12H3,(H,41,50)(H,42,51)/b25-21+/t32?,33-/m1/s1
InChIKeyKEKFHAUPUOHPOZ-IHWLBLHUSA-N
MW766.94 g/mol
LogP4.13
Rot. Bonds14

About (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate (PubChem CID 167031730) has the molecular formula C40H58N6O9 and a molecular weight of 766.94 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate
PubChem CID167031730
Molecular FormulaC40H58N6O9
Molecular Weight766.94 g/mol
Exact Mass766.43
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate
SMILESC/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C40H58N6O9/c1-25(34(50)41-22-15-18-31(49)55-46-29(47)19-20-30(46)48)21-23-43(10)36(52)32(38(2,3)4)42-35(51)33(45(12)37(53)54-39(5,6)7)40(8,9)27-24-44(11)28-17-14-13-16-26(27)28/h13-14,16-17,21,24,32-33H,15,18-20,22-23H2,1-12H3,(H,41,50)(H,42,51)/b25-21+/t32?,33-/m1/s1
InChIKeyKEKFHAUPUOHPOZ-IHWLBLHUSA-N
XLogP4.13
TPSA176.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.94
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate (CID 167031730) is (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate is C/C(=C\CN(C)C(=O)C(NC(=O)[C@@H](N(C)C(=O)OC(C)(C)C)C(C)(C)c1cn(C)c2ccccc12)C(C)(C)C)C(=O)NCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate?
The InChIKey is KEKFHAUPUOHPOZ-IHWLBLHUSA-N. The full InChI is InChI=1S/C40H58N6O9/c1-25(34(50)41-22-15-18-31(49)55-46-29(47)19-20-30(46)48)21-23-43(10)36(52)32(38(2,3)4)42-35(51)33(45(12)37(53)54-39(5,6)7)40(8,9)27-24-44(11)28-17-14-13-16-26(27)28/h13-14,16-17,21,24,32-33H,15,18-20,22-23H2,1-12H3,(H,41,50)(H,42,51)/b25-21+/t32?,33-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate has a molecular weight of 766.94 g/mol, XLogP of 4.13, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(E)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-3-(1-methylindol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]butanoate is sourced from PubChem (CID 167031730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).