2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid

C21H33N3O11 — CID 166731705

IUPAC2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C21H33N3O11/c25-11-14(27)20(33)19(32)13(26)10-22-15(28)6-5-12(21(34)35)23-16(29)4-2-1-3-9-24-17(30)7-8-18(24)31/h7-8,12-14,19-20,25-27,32-33H,1-6,9-11H2,(H,22,28)(H,23,29)(H,34,35)
InChIKeyPTPFCGMFWISNHC-UHFFFAOYSA-N
MW503.51 g/mol
LogP-3.63
Rot. Bonds17

About 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid

2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid (PubChem CID 166731705) has the molecular formula C21H33N3O11 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid.

Molecular Properties

Compound Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
PubChem CID166731705
Molecular FormulaC21H33N3O11
Molecular Weight503.51 g/mol
Exact Mass503.21
IUPAC Name2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid
SMILESO=C(CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C21H33N3O11/c25-11-14(27)20(33)19(32)13(26)10-22-15(28)6-5-12(21(34)35)23-16(29)4-2-1-3-9-24-17(30)7-8-18(24)31/h7-8,12-14,19-20,25-27,32-33H,1-6,9-11H2,(H,22,28)(H,23,29)(H,34,35)
InChIKeyPTPFCGMFWISNHC-UHFFFAOYSA-N
XLogP-3.63
TPSA234.03 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 5-3.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87535640
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoic acid;propane
CID 156647066
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430
10-(2,5-dioxopyrrol-1-yl)-2-[(17-fluoro-17-phosphonoheptadecanoyl)amino]-5-oxodecanoic acid
CID 165070516
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
6-(2,5-dioxopyrrol-1-yl)-2-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 155286869
actinium;2-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]-3-[24-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]propanoic acid
CID 59071653
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 90296829

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid?
The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid (CID 166731705) is 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid.
What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid?
The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid is O=C(CCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O)NCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid?
The InChIKey is PTPFCGMFWISNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O11/c25-11-14(27)20(33)19(32)13(26)10-22-15(28)6-5-12(21(34)35)23-16(29)4-2-1-3-9-24-17(30)7-8-18(24)31/h7-8,12-14,19-20,25-27,32-33H,1-6,9-11H2,(H,22,28)(H,23,29)(H,34,35).
What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid?
2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid has a molecular weight of 503.51 g/mol, XLogP of -3.63, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxo-5-(2,3,4,5,6-pentahydroxyhexylamino)pentanoic acid is sourced from PubChem (CID 166731705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).