[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate

C20H28N6O9 — CID 174291535

IUPAC[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H28N6O9/c1-13(27)35-12-25-18(32)11-24-17(31)10-23-16(30)9-22-14(28)3-2-7-21-15(29)6-8-26-19(33)4-5-20(26)34/h4-5H,2-3,6-12H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,31)(H,25,32)
InChIKeyPOKXASPFYVNRBO-UHFFFAOYSA-N
MW496.48 g/mol
LogP-3.82
Rot. Bonds15

About [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate

[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate (PubChem CID 174291535) has the molecular formula C20H28N6O9 and a molecular weight of 496.48 g/mol. Its IUPAC name is [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate.

Molecular Properties

Compound Name[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
PubChem CID174291535
Molecular FormulaC20H28N6O9
Molecular Weight496.48 g/mol
Exact Mass496.19
IUPAC Name[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate
SMILESCC(=O)OCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C20H28N6O9/c1-13(27)35-12-25-18(32)11-24-17(31)10-23-16(30)9-22-14(28)3-2-7-21-15(29)6-8-26-19(33)4-5-20(26)34/h4-5H,2-3,6-12H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,31)(H,25,32)
InChIKeyPOKXASPFYVNRBO-UHFFFAOYSA-N
XLogP-3.82
TPSA209.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 5-3.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
2-[3-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propyldisulfanyl]propyl acetate
CID 146507147
3-(2,5-dioxopyrrol-1-yl)-N-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propyl]propanamide
CID 170280660
3-(2,5-dioxopyrrol-1-yl)-N-[3-(2-methoxyethoxy)propyl]propanamide;methane
CID 172871711
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
N-(2-aminoethyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 51341002
N-[2-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 171818132
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
CID 170745460
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide
CID 91395797
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340

Frequently Asked Questions

What is the IUPAC name of [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate?
The IUPAC name of [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate (CID 174291535) is [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate.
What is the SMILES notation for [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate?
The canonical SMILES for [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate is CC(=O)OCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate?
The InChIKey is POKXASPFYVNRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O9/c1-13(27)35-12-25-18(32)11-24-17(31)10-23-16(30)9-22-14(28)3-2-7-21-15(29)6-8-26-19(33)4-5-20(26)34/h4-5H,2-3,6-12H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,31)(H,25,32).
What are the key properties of [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate?
[[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate has a molecular weight of 496.48 g/mol, XLogP of -3.82, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[2-[[2-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methyl acetate is sourced from PubChem (CID 174291535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).