tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate

C22H35IN4O7 — CID 90680364

IUPACtert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@@H](NC(=O)[C@H](CCCCN1C(=O)CCC1=O)NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35IN4O7/c1-13(19(31)25-14(2)21(33)34-22(3,4)5)24-20(32)15(26-16(28)12-23)8-6-7-11-27-17(29)9-10-18(27)30/h13-15H,6-12H2,1-5H3,(H,24,32)(H,25,31)(H,26,28)/t13-,14-,15+/m1/s1
InChIKeyLAZAGQKFLHYWAY-KFWWJZLASA-N
MW594.45 g/mol
LogP0.58
Rot. Bonds12

About tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate

tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 90680364) has the molecular formula C22H35IN4O7 and a molecular weight of 594.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
PubChem CID90680364
Molecular FormulaC22H35IN4O7
Molecular Weight594.45 g/mol
Exact Mass594.16
IUPAC Nametert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@@H](NC(=O)[C@H](CCCCN1C(=O)CCC1=O)NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35IN4O7/c1-13(19(31)25-14(2)21(33)34-22(3,4)5)24-20(32)15(26-16(28)12-23)8-6-7-11-27-17(29)9-10-18(27)30/h13-15H,6-12H2,1-5H3,(H,24,32)(H,25,31)(H,26,28)/t13-,14-,15+/m1/s1
InChIKeyLAZAGQKFLHYWAY-KFWWJZLASA-N
XLogP0.58
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.45
LogP ≤ 50.58
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate (CID 90680364) is tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate is C[C@@H](NC(=O)[C@H](CCCCN1C(=O)CCC1=O)NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is LAZAGQKFLHYWAY-KFWWJZLASA-N. The full InChI is InChI=1S/C22H35IN4O7/c1-13(19(31)25-14(2)21(33)34-22(3,4)5)24-20(32)15(26-16(28)12-23)8-6-7-11-27-17(29)9-10-18(27)30/h13-15H,6-12H2,1-5H3,(H,24,32)(H,25,31)(H,26,28)/t13-,14-,15+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 594.45 g/mol, XLogP of 0.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-[[(2S)-6-(2,5-dioxopyrrolidin-1-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 90680364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).