(2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate

C34H53N3O14 — CID 155721303

IUPAC(2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)NCC1C2CCC#CCCC21
InChIInChI=1S/C34H53N3O14/c1-43-12-13-45-16-17-47-20-21-49-23-22-48-19-18-46-15-14-44-11-10-35-33(41)29(24-32(40)51-37-30(38)8-9-31(37)39)50-34(42)36-25-28-26-6-4-2-3-5-7-27(26)28/h26-29H,4-25H2,1H3,(H,35,41)(H,36,42)/t26?,27?,28?,29-/m0/s1
InChIKeyVFAWFKSFBPBDEV-VMYWCARFSA-N
MW727.80 g/mol
LogP0.38
Rot. Bonds28

About (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 155721303) has the molecular formula C34H53N3O14 and a molecular weight of 727.80 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
PubChem CID155721303
Molecular FormulaC34H53N3O14
Molecular Weight727.80 g/mol
Exact Mass727.35
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate
SMILESCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)NCC1C2CCC#CCCC21
InChIInChI=1S/C34H53N3O14/c1-43-12-13-45-16-17-47-20-21-49-23-22-48-19-18-46-15-14-44-11-10-35-33(41)29(24-32(40)51-37-30(38)8-9-31(37)39)50-34(42)36-25-28-26-6-4-2-3-5-7-27(26)28/h26-29H,4-25H2,1H3,(H,35,41)(H,36,42)/t26?,27?,28?,29-/m0/s1
InChIKeyVFAWFKSFBPBDEV-VMYWCARFSA-N
XLogP0.38
TPSA195.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate (CID 155721303) is (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate is COCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)NCC1C2CCC#CCCC21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?
The InChIKey is VFAWFKSFBPBDEV-VMYWCARFSA-N. The full InChI is InChI=1S/C34H53N3O14/c1-43-12-13-45-16-17-47-20-21-49-23-22-48-19-18-46-15-14-44-11-10-35-33(41)29(24-32(40)51-37-30(38)8-9-31(37)39)50-34(42)36-25-28-26-6-4-2-3-5-7-27(26)28/h26-29H,4-25H2,1H3,(H,35,41)(H,36,42)/t26?,27?,28?,29-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate?
(2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 727.80 g/mol, XLogP of 0.38, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3S)-3-(9-bicyclo[6.1.0]non-4-ynylmethylcarbamoyloxy)-4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 155721303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).