(2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate

C20H30IN3O6 — CID 54310852

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CI)NCC1CCC(C(=O)NCCCCCC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C20H30IN3O6/c21-12-16(25)23-13-14-5-7-15(8-6-14)20(29)22-11-3-1-2-4-19(28)30-24-17(26)9-10-18(24)27/h9-10,14-15,26-27H,1-8,11-13H2,(H,22,29)(H,23,25)
InChIKeySKTRSCRHFGKXBF-UHFFFAOYSA-N
MW535.38 g/mol
LogP1.89
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate (PubChem CID 54310852) has the molecular formula C20H30IN3O6 and a molecular weight of 535.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate
PubChem CID54310852
Molecular FormulaC20H30IN3O6
Molecular Weight535.38 g/mol
Exact Mass535.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate
SMILESO=C(CI)NCC1CCC(C(=O)NCCCCCC(=O)On2c(O)ccc2O)CC1
InChIInChI=1S/C20H30IN3O6/c21-12-16(25)23-13-14-5-7-15(8-6-14)20(29)22-11-3-1-2-4-19(28)30-24-17(26)9-10-18(24)27/h9-10,14-15,26-27H,1-8,11-13H2,(H,22,29)(H,23,25)
InChIKeySKTRSCRHFGKXBF-UHFFFAOYSA-N
XLogP1.89
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-ene-1-carbonyl)amino]hexanoate
CID 123303776
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 3-[(7-hydrazinyl-6-methyl-7-oxoheptanoyl)amino]propanoate
CID 53700075
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate (CID 54310852) is (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate is O=C(CI)NCC1CCC(C(=O)NCCCCCC(=O)On2c(O)ccc2O)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate?
The InChIKey is SKTRSCRHFGKXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30IN3O6/c21-12-16(25)23-13-14-5-7-15(8-6-14)20(29)22-11-3-1-2-4-19(28)30-24-17(26)9-10-18(24)27/h9-10,14-15,26-27H,1-8,11-13H2,(H,22,29)(H,23,25).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate has a molecular weight of 535.38 g/mol, XLogP of 1.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[[4-[[(2-iodoacetyl)amino]methyl]cyclohexanecarbonyl]amino]hexanoate is sourced from PubChem (CID 54310852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).