ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate

C34H32N2O3 — CID 135013623

IUPACethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)[C@H]2CN2C(c2ccccc2)c2ccccc2)CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32N2O3/c1-2-39-33(38)34(24-36(34)31(27-19-11-5-12-20-27)28-21-13-6-14-22-28)32(37)29-23-35(29)30(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,29-31H,2,23-24H2,1H3/t29-,34+,35?,36?/m1/s1
InChIKeyGKVCTTJBNLYXDA-QMAGEDHPSA-N
MW516.64 g/mol
LogP5.44
Rot. Bonds10

About ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate

ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate (PubChem CID 135013623) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate
PubChem CID135013623
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Nameethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(=O)[C@H]2CN2C(c2ccccc2)c2ccccc2)CN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H32N2O3/c1-2-39-33(38)34(24-36(34)31(27-19-11-5-12-20-27)28-21-13-6-14-22-28)32(37)29-23-35(29)30(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,29-31H,2,23-24H2,1H3/t29-,34+,35?,36?/m1/s1
InChIKeyGKVCTTJBNLYXDA-QMAGEDHPSA-N
XLogP5.44
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
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CID 29133609

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate (CID 135013623) is ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate is CCOC(=O)[C@@]1(C(=O)[C@H]2CN2C(c2ccccc2)c2ccccc2)CN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate?
The InChIKey is GKVCTTJBNLYXDA-QMAGEDHPSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-2-39-33(38)34(24-36(34)31(27-19-11-5-12-20-27)28-21-13-6-14-22-28)32(37)29-23-35(29)30(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h3-22,29-31H,2,23-24H2,1H3/t29-,34+,35?,36?/m1/s1.
What are the key properties of ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate?
ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-benzhydryl-2-[(2R)-1-benzhydrylaziridine-2-carbonyl]aziridine-2-carboxylate is sourced from PubChem (CID 135013623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).