(2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid

C22H27IN4O7 — CID 90680382

IUPAC(2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)O
InChIInChI=1S/C22H27IN4O7/c1-12(18(29)25-13(2)22(33)34)24-19(30)16(26-17(28)11-23)9-5-6-10-27-20(31)14-7-3-4-8-15(14)21(27)32/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)(H,33,34)/t12-,13-,16+/m1/s1
InChIKeyZCNQIYNXGNSDNX-IOASZLSFSA-N
MW586.38 g/mol
LogP0.47
Rot. Bonds12

About (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid

(2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 90680382) has the molecular formula C22H27IN4O7 and a molecular weight of 586.38 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID90680382
Molecular FormulaC22H27IN4O7
Molecular Weight586.38 g/mol
Exact Mass586.09
IUPAC Name(2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)O
InChIInChI=1S/C22H27IN4O7/c1-12(18(29)25-13(2)22(33)34)24-19(30)16(26-17(28)11-23)9-5-6-10-27-20(31)14-7-3-4-8-15(14)21(27)32/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)(H,33,34)/t12-,13-,16+/m1/s1
InChIKeyZCNQIYNXGNSDNX-IOASZLSFSA-N
XLogP0.47
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.38
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid (CID 90680382) is (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)NC(=O)CI)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is ZCNQIYNXGNSDNX-IOASZLSFSA-N. The full InChI is InChI=1S/C22H27IN4O7/c1-12(18(29)25-13(2)22(33)34)24-19(30)16(26-17(28)11-23)9-5-6-10-27-20(31)14-7-3-4-8-15(14)21(27)32/h3-4,7-8,12-13,16H,5-6,9-11H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)(H,33,34)/t12-,13-,16+/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 586.38 g/mol, XLogP of 0.47, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 90680382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).