(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate

C36H45N3O8 — CID 171849267

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
SMILESCC(C)(CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O)OCCNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C36H45N3O8/c1-35(2,20-19-34(44)47-39-32(42)17-18-33(39)43)45-23-21-36(3,4)46-24-22-37-30(40)15-16-31(41)38-25-28-11-6-5-9-26(28)13-14-27-10-7-8-12-29(27)38/h5-14H,15-25H2,1-4H3,(H,37,40)/b14-13-
InChIKeyKPCVKJGMJFMBCP-YPKPFQOOSA-N
MW647.77 g/mol
LogP4.97
Rot. Bonds15

About (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate

(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate (PubChem CID 171849267) has the molecular formula C36H45N3O8 and a molecular weight of 647.77 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
PubChem CID171849267
Molecular FormulaC36H45N3O8
Molecular Weight647.77 g/mol
Exact Mass647.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
SMILESCC(C)(CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O)OCCNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C36H45N3O8/c1-35(2,20-19-34(44)47-39-32(42)17-18-33(39)43)45-23-21-36(3,4)46-24-22-37-30(40)15-16-31(41)38-25-28-11-6-5-9-26(28)13-14-27-10-7-8-12-29(27)38/h5-14H,15-25H2,1-4H3,(H,37,40)/b14-13-
InChIKeyKPCVKJGMJFMBCP-YPKPFQOOSA-N
XLogP4.97
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.77
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate with MolForge

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Related Compounds

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183
(2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate
CID 163265499
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
(2,3,5,6-tetrafluorophenyl) 3-[4-[4-[[5-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoate
CID 171560844
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 134159305
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172639410
(2,5-dioxopyrrolidin-1-yl) 3-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethoxy]propanoate
CID 167312686

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate (CID 171849267) is (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate is CC(C)(CCOC(C)(C)CCC(=O)ON1C(=O)CCC1=O)OCCNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate?
The InChIKey is KPCVKJGMJFMBCP-YPKPFQOOSA-N. The full InChI is InChI=1S/C36H45N3O8/c1-35(2,20-19-34(44)47-39-32(42)17-18-33(39)43)45-23-21-36(3,4)46-24-22-37-30(40)15-16-31(41)38-25-28-11-6-5-9-26(28)13-14-27-10-7-8-12-29(27)38/h5-14H,15-25H2,1-4H3,(H,37,40)/b14-13-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate has a molecular weight of 647.77 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate is sourced from PubChem (CID 171849267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).