[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate

C30H30I3NO6 — CID 88589185

IUPAC[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate
SMILESO=C(CI)O[C@@H](CN(C[C@H](OC(=O)CI)c1ccccc1)C[C@@H](OC(=O)CI)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30I3NO6/c31-16-28(35)38-25(22-10-4-1-5-11-22)19-34(20-26(39-29(36)17-32)23-12-6-2-7-13-23)21-27(40-30(37)18-33)24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27+/m0/s1
InChIKeyACENCACTQDXTJX-GMQQYTKMSA-N
MW881.28 g/mol
LogP6.45
Rot. Bonds15

About [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate

[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate (PubChem CID 88589185) has the molecular formula C30H30I3NO6 and a molecular weight of 881.28 g/mol. Its IUPAC name is [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate.

Molecular Properties

Compound Name[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate
PubChem CID88589185
Molecular FormulaC30H30I3NO6
Molecular Weight881.28 g/mol
Exact Mass880.92
IUPAC Name[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate
SMILESO=C(CI)O[C@@H](CN(C[C@H](OC(=O)CI)c1ccccc1)C[C@@H](OC(=O)CI)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30I3NO6/c31-16-28(35)38-25(22-10-4-1-5-11-22)19-34(20-26(39-29(36)17-32)23-12-6-2-7-13-23)21-27(40-30(37)18-33)24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27+/m0/s1
InChIKeyACENCACTQDXTJX-GMQQYTKMSA-N
XLogP6.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.28
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(diethylamino)-1-phenylethyl] 2-phenylacetate;hydrochloride
CID 23615535
[2-(diethylamino)-1-phenylethyl] 2-phenoxyacetate;hydrochloride
CID 131700838
(2-bromo-1-phenylethyl) carbamate
CID 175141510
1-phenylpropyl 2-hydroxyacetate
CID 174847309
(2-amino-1-phenylethyl) carbamate
CID 57066991
[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
CID 24835628
1-phenylpropyl 2-phenylacetate
CID 59360641
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] acetate
CID 14059972
(6-iodo-1-oxo-1-phenylhexan-3-yl) 2-iodoacetate
CID 11049199
(2-hydroxy-1-phenylethyl) 2-hydroxy-2-phenylacetate
CID 91438959
[2-(dimethylamino)-1-phenylethyl] 2-hydroxy-2,2-diphenylacetate
CID 24834806
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate?
The IUPAC name of [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate (CID 88589185) is [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate.
What is the SMILES notation for [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate?
The canonical SMILES for [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate is O=C(CI)O[C@@H](CN(C[C@H](OC(=O)CI)c1ccccc1)C[C@@H](OC(=O)CI)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate?
The InChIKey is ACENCACTQDXTJX-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H30I3NO6/c31-16-28(35)38-25(22-10-4-1-5-11-22)19-34(20-26(39-29(36)17-32)23-12-6-2-7-13-23)21-27(40-30(37)18-33)24-14-8-3-9-15-24/h1-15,25-27H,16-21H2/t25-,26-,27+/m0/s1.
What are the key properties of [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate?
[(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate has a molecular weight of 881.28 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[(2R)-2-(2-iodoacetyl)oxy-2-phenylethyl]-[(2S)-2-(2-iodoacetyl)oxy-2-phenylethyl]amino]-1-phenylethyl] 2-iodoacetate is sourced from PubChem (CID 88589185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).