5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid

C21H26IN3O6 — CID 90680384

IUPAC5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI
InChIInChI=1S/C21H26IN3O6/c22-13-17(26)24-16(19(29)23-11-5-3-10-18(27)28)9-4-6-12-25-20(30)14-7-1-2-8-15(14)21(25)31/h1-2,7-8,16H,3-6,9-13H2,(H,23,29)(H,24,26)(H,27,28)/t16-/m0/s1
InChIKeyAFDLNQLUFVHQSK-INIZCTEOSA-N
MW543.36 g/mol
LogP1.74
Rot. Bonds13

About 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid

5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid (PubChem CID 90680384) has the molecular formula C21H26IN3O6 and a molecular weight of 543.36 g/mol. Its IUPAC name is 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
PubChem CID90680384
Molecular FormulaC21H26IN3O6
Molecular Weight543.36 g/mol
Exact Mass543.09
IUPAC Name5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI
InChIInChI=1S/C21H26IN3O6/c22-13-17(26)24-16(19(29)23-11-5-3-10-18(27)28)9-4-6-12-25-20(30)14-7-1-2-8-15(14)21(25)31/h1-2,7-8,16H,3-6,9-13H2,(H,23,29)(H,24,26)(H,27,28)/t16-/m0/s1
InChIKeyAFDLNQLUFVHQSK-INIZCTEOSA-N
XLogP1.74
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid (CID 90680384) is 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI.
What is the InChIKey of 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid?
The InChIKey is AFDLNQLUFVHQSK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26IN3O6/c22-13-17(26)24-16(19(29)23-11-5-3-10-18(27)28)9-4-6-12-25-20(30)14-7-1-2-8-15(14)21(25)31/h1-2,7-8,16H,3-6,9-13H2,(H,23,29)(H,24,26)(H,27,28)/t16-/m0/s1.
What are the key properties of 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid?
5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid has a molecular weight of 543.36 g/mol, XLogP of 1.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid is sourced from PubChem (CID 90680384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).