[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate

C22H33N5O8 — CID 170745460

IUPAC[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
SMILESCC(=O)OCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H33N5O8/c1-13(20(32)23-12-35-16(4)28)25-22(34)15(3)26-21(33)14(2)24-17(29)8-6-5-7-11-27-18(30)9-10-19(27)31/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,23,32)(H,24,29)(H,25,34)(H,26,33)
InChIKeyIYVPIJBNRQAYQE-UHFFFAOYSA-N
MW495.53 g/mol
LogP-1.38
Rot. Bonds14

About [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate

[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate (PubChem CID 170745460) has the molecular formula C22H33N5O8 and a molecular weight of 495.53 g/mol. Its IUPAC name is [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate.

Molecular Properties

Compound Name[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
PubChem CID170745460
Molecular FormulaC22H33N5O8
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Name[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate
SMILESCC(=O)OCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C22H33N5O8/c1-13(20(32)23-12-35-16(4)28)25-22(34)15(3)26-21(33)14(2)24-17(29)8-6-5-7-11-27-18(30)9-10-19(27)31/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,23,32)(H,24,29)(H,25,34)(H,26,33)
InChIKeyIYVPIJBNRQAYQE-UHFFFAOYSA-N
XLogP-1.38
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
2-[2-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]hexanoylamino]propanoylamino]propanoic acid
CID 175412635
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 156842069
CID 153393115
CID 153393115
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277
(2,5-dioxopyrrolidin-1-yl) 2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoate
CID 175170577

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate?
The IUPAC name of [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate (CID 170745460) is [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate.
What is the SMILES notation for [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate?
The canonical SMILES for [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate is CC(=O)OCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate?
The InChIKey is IYVPIJBNRQAYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O8/c1-13(20(32)23-12-35-16(4)28)25-22(34)15(3)26-21(33)14(2)24-17(29)8-6-5-7-11-27-18(30)9-10-19(27)31/h9-10,13-15H,5-8,11-12H2,1-4H3,(H,23,32)(H,24,29)(H,25,34)(H,26,33).
What are the key properties of [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate?
[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate has a molecular weight of 495.53 g/mol, XLogP of -1.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]propanoylamino]propanoylamino]methyl acetate is sourced from PubChem (CID 170745460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).